Advanced search

Structure
Draw structureDraw

Convert structureConvert

Load structureLoad

Use our editor to draw your structure

We have detected that you are are on a small device such as a mobile phone.

We recommend you use a larger device to draw your structure.

Still want to try? Try rotating the device so that it is in a landscape position.

Ketcher

Elemental
Exact
Substructure
Similarity

Search Options

Exact Match
All Tautomers
Same Skeleton (Including H)
Same Skeleton (Excluding H)
All Isomers
Identifier

Systematic Name, Trivial Name or Synonym, Registry Number, SMILES, InChI or InChIKey:

Synonym
InChI
InChIKey
Substring
Approximate

Elements

Intrinsic Properties

Molecular Formula:

Define range intervals using parentheses.
E.g. C7H(10-14)O(0-4)

Molecular Weight:

to

±

(example: 123 ± 1)

min/max+/-

Nominal Mass:

to

±

min/max+/-

Average Mass:

to

±

min/max+/-

Monoisotopic Mass:

to

±

min/max+/-
Calculated Properties

ACD/LogP:

to

ACD/LogD (pH 5.5):

to

ACD/LogD (pH 7.4):

to

Rule Of 5:

to

Number of Hydrogen Bond Acceptors:

to

Number of Hydrogen Bond Donors:

to

Number of Freely Rotatable Bonds:

to

Polar Surface Area:

to

Molar Volume:

to

Refractive Index:

to

Boiling Point:

to

Flash Point:

to

Density:

to

Surface Tension:

to
Data Source
- Data source
  
  Select All Deselect All Invert selection
  
  abcrAccela ChemBio
  ACD/LabsAcros Organics
  Activate ScientificACToR: Aggregated Computational Toxicology Resource
  Adrian HobsonAK Scientific
  AKosAladdin Scientific
  Alberta Food Composition DatabaseAlfa Aesar
  Alfa ChemistryAlinda Chemical
  AlkamidAmadis Chemical
  AmbeedAngene
  AnnkerAntony_Williams
  AQ BioPharmaAraCyc
  Arnold Group, UC BerkeleyAtomax
  Attempted Reactions - Products SubsetAttempted Reactions - Reactants Subset
  Aurora Fine ChemicalsBaoji Herbest Bio-Tech
  barbara odellBarbosa Research Group (Univ. Viçosa)
  Barcelona Fine ChemicalsBARK Information Services
  Bennett Group at SUNY Oneonta (BLONDES)Bernard Kriel
  BIND (no longer updated)BindingDB
  BioCycBiological Magnetic Resonance Data Bank
  BIONET-Key OrganicsBiosynth
  BirdoTechBLDpharm
  BOC Sciencesbooker-milburn labs
  Bovine Metabolome DatabaseBovine Rumen Metabolome Database
  Brad RoseBradley Lab
  BroadPharmBull Group
  Burdette Group, UCONNCaddick Group, University College London
  Caddick, SussexCaddick/Cloke Groups, Sussex
  Caddicks LabCaliper Discovery Alliances & Services
  Cambridge Structural DatabaseCambridgeSoft Corporation
  Carlos A. M. Afonso, C. D. Maycock Group, New University of Lisbon, PortugalCarotenoids Database
  CAS Common ChemistryCayman Chemical
  Cell Article: Using small molecules to overcome drug resistance induced by a viral oncogeneChakraborti Group, NIPER
  ChEBIChemAdvisor
  ChemBankChEMBL
  ChemBlockChemDIS
  ChemenuChemical Biology Department, Max Planck Institute of Molecular Physiology
  Chemical Research, Dabur Group, DaburChemicalBook
  ChemicalProbes.orgChemIDplus
  Chemistry CentralChemistry World from the Royal Society of Chemistry
  ChemMantis JournalChemMine
  ChemPediaChemRefer
  ChemSceneChemspace
  ChemSpider SyntheticPagesChemSpiderman
  ChemSpiderMan DepositionsChemSynthesis
  ChiralsChris Cooksey
  Christopher DataClark Group, Warwick
  Clarke Group, University of St AndrewsCMLD-BU
  Colin BatchelorCollaborative Drug Discovery
  CombiUgiComparative Toxicogenomics Database
  Computational Organic Chemistry BlogConway Group, Oxford
  Cox Group, BristolCrystallography Open Database (COD)
  CSF Metabolome databaseCSIR-OSDD
  Cutler Lab -LATCADailyMed
  dashtempDavid Bulger
  David SchiesselDavid Sharpe Test
  Demircan Group, Nigdedemo and testing
  DemoTestDiabetic Complications Screening
  Directory of Useful DecoysDiscoveryGate
  DISMA, Department of Agri-Food Molecular Sciences, University of Milano, ItalyDonohoe Group, Oxford
  Dr. Parvinder Pal Singh, Medicinal Chemistry Division, CSIR-Indian Institute of Integrative MedicineDr. Vinayak Tripathi Group, Dabur Pharma
  DrugBankDSigDB
  DTP/NCIDunne Group, Mälardalen University (Sweden)
  E. coli Metabolome DatabaseEastman
  EAWAG Biocatalysis/Biodegradation DatabaseECHA
  Ecker Research GroupeCrystals
  Egon WillighagenEINECS
  enviPathEPA DSSTox
  EPA ToxcastEreztech
  ErowidEU-OpenScreen
  ExcenenExcipients Browser
  Exposome ExplorerExtrasynthese
  Fairlamb Group, York *UK)Fathia Mosa, Whiting Group, Durham
  FDAFDA Structured Product Labeling index data
  FDA UNII - NLMFecal Metabolome database
  FJWUFlorian Glöcklhofer
  Florida Center for Heterocyclic CompoundsFood and Agriculture Organization of the United Nations
  FooDBFrancis Girard
  Frederic_MeralFreebase (No Longer Updated)
  Frinton LaboratoriesFSwitzer
  Georganics Ltd.Gimeno's Lab
  GlaxoSmithKline Malaria SetGolm Metabolome Database
  Graham McCannGuide to PHARMACOLOGY
  Gülten Group, ÇanakkaleGunda I.Georg Group, Dept of Medicinal Chemistry, University of Kansas, Lawrence, KS 66047
  Guy C. Lloyd-Jones Group, BristolHaddleton Group, Warwick
  Harrity Group, University of SheffieldHarrowven Group, Southampton
  Hello BioHenry S Rzepa
  hko / nmr inhouse database Hodgson Group, Oxford
  Human Metabolome DatabaseIan Shortman
  IDBS E-Workbook SuiteIHU Mediterranee Infection
  IndofineInfotherm
  Institute of Chemistry , University of the Punjab, Lahore, PakistanIsomer Design
  Istituto Superiore di SanitàIUCr
  Jan DaviesJean-Claude Bradley Open Melting Point Dataset
  Joerg Kurt WegnerJohn Harry MacMillan Database
  John HoggettJohn Walsh
  Johns Hopkins Ion Channel CenterJournal of Heterocyclic Chemistry
  Kaye & Laby (No longer updated)KEGG
  Kerton Group, Memorial University of NewfoundlandKevin Booker-Milburn Group, Bristol
  KinasePro BlogKinbaraLab@TokyoTech
  Knorr Group, BesançonKomarov Group, Kiev
  KUMGMKWF Consulting
  Laboratory Chemical Safety SummaryLancaster Group, University of East Anglia
  Laura BroadLeadScope
  Leah McEwenLeandro Ferreira Pedrosa
  LGC StandardsLGC Standards TRC
  Lhasa LimitedLibertas Academica Analytical Chemistry Insights
  Lindsey’s Group, Department of Chemistry, North Carolina State University, Raleigh, NC 27695LIPID MAPS
  Manchester OrganicsMaria Arevalo Mojica
  Marine DrugsMark Archibald
  Marker DBMartin Walker
  MassBankMatthew McBride
  McGibony Group (R. Bryan Sears and J. Kevin Hand) , Georgia Southern UniversityMcule
  MDPIMedChem Express
  Merck MilliporeMeSH
  MetaboLightsMICAD
  Michael StamperMilk Composition Database
  MLSMRMMDB
  MolbankMolCore
  Molecule MarketMolecule of the Day
  MOLIMolMall
  Motherwell Group, University College, LondonMP_Test
  MuseChemNanogen Index
  Nanomaterial-Biological Interactions KnowledgebaseNature Chemical Biology
  Nature ChemistryNature Communications
  NCSU Max Weaver Dye LibraryNIAID
  Nicolas B. AndersenNINDS Approved Drug Screening Program
  NIOSHNIST
  NIST Chemistry WebBookNIST Chemistry WebBook Spectra
  NIST SpectraNMRShiftDB
  Nocera Group, MITNPAtlas
  NuBBE databaseOakwood
  ONSChallengeOpen Notebook Solubility Challenge
  OrgPrepDaily BlogOU Chemical Safety Data (No longer updated)
  P SlaichPANACHE
  Parsons, University of Southampton (now in CPES at Sussex)Paterson Group Cambridge University
  Paul BauresPDB
  PDSP, Pharmacology School of Medicine UNC Chapel HillPENN-ABS
  PeptidesPesticide Common Names
  Pharmaceutical Chemistry Group, ManipalPharmatrope
  Phenol-ExplorerPIChemicals
  PillboxPK Sharma Group, Bundelkhand University
  Plant Metabolic NetworkPlanta Piloto de Química Fina. Universidad de Alcalá
  PlantCycPrasun Dutta
  Pratik GurnaniProf. Bharatam and Chakraborti Group, National Institute of Pharmaceutical Education and Research, I
  Prous Science Drugs of the FuturePubMed
  PurePEGQuímica Orgânica Estrutural Group, FCT - Universidade Nova de Lisboa
  Renaissance Chemicalsresearch Group, Pharminox
  Royal Society of ChemistryRR Scientific
  Rudolf Boehm InstituteSabio-RK
  Saliva Metabolome DatabaseSANCDB
  ScienceBaseScott group, Warwick University
  SDBS Spectral Database for Organic CompoundsSean Ekins
  Sequoia Research ProductsSerum Metabolome Database
  SGC Chemical ProbesSGCOxCompounds
  SGCStoCompoundsShanghai Institute of Organic Chemistry
  Shaw lab at Southern Illinois University EdwardsvilleShoichet Laboratory
  Sigma-AldrichSigma-Aldrich Compliance
  Single DepositionsSlovak Academy of Sciences
  SMIDSMPDB Small Molecule Pathway Database
  Snape Group, ManchesterSORD
  Sorensen Group, PrincetonSpringer Materials
  Springer NatureStevens Group, Nottingham
  Stockman Group, UEAStrem
  Structure Searchable BlogsSubmitted chemical data
  Susan RichardsonSynthetic Group, Botswana
  Taneisa GrierTargetMol
  Tarun K Sarkar Group, Kharagpur, IndiaTaylor Group, York
  TCItesting CS sign-up
  The Ley Group at the University of CambridgeThe Merck Index Online
  The National Compound CollectionTheodore Gray
  Thermo FisherThieme Chemistry
  Thomson PharmaTobi
  Tobias SchulzeTocris Bioscience
  Todd GroupTom Wenseleers
  Totallysynthetic.com BlogToxin, Toxin-Target Database
  UB synthesis Group, University of BotswanaUPCMLD
  Urine Metabolome DatabaseUsefulChem
  Usefulchem Group Bradley LabVitas-M
  Walton Group, St. AndrewsWeb of Science
  Whitby Group, University of SouthamptonWhitlock Group, Georgia Southern University
  WHO INNWikiChem Physchim62
  WikidataWikiHyperGlossary
  WikiPathwaysWikipedia
  Wolfram|AlphaTMWyatt Group, Bristol
  Wymann/Giese Group, University of BaselxPharm
  Xudong Huang Group, BWH & Harvard Medical SchoolYeast Metabolome Database
  
  A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
- Data source type
  
  Select All Deselect All Invert selection
  Available Chemicals Databases (16)Biological Properties (39)
  Chemical Reactions (28)Chemical Safety Data (20)
  Drugs or Compounds in Development (13)Imaging Agents (3)
  Information Aggregators (28)Journal Publishers via MeSH (65)
  Ligand/binding/crystal Structure Databases (7)Metabolic Pathways (28)
  Molecular Libraries Screening Center Network (1)Natural Products (15)
  NIH Substance Repository (5)Physical Properties (including SAR/QSAR databases) (14)
  Protein 3D Structures (6)Spectroscopy Databases (17)
  Substance Vendors (59)Theoretical Properties (6)
  Toxicology/Environmental Databases (20)Virtual Library (7)
  Patents (2)Personal Collections (48)
  Publication or Magazine Article (28)Web-based Article (blog or commentary) (21)
- Focused library
  
  Select All Deselect All Invert selection
  Building BlocksScreening Compounds
  Building StockD-EXP014
  Acetylcholinesterase (AChE)cAMP dependent protein kinase (PKA)
  Estrogen Receptor (Alpha)Phospholipase A2 (PLA(2))
  Test Set for DILI modelingTraining Set for DILI modeling
- XSection
  
  Select All Deselect All Invert selection
  (Ac)Phe-Lys(Alloc)-PABC-PNP(R)-3-Piperidinamine dihydrochloride
  11-(3-methyl-1-phenyl-1H-pyrazole-5-yl)piperazine
  1,1-Difluoroethane (R152a, HFC-152a)2,6-Dibromo-4-(Trifluoromethoxy) Aniline
  2-Bromovalerophenone CAS 49851-31-2 admin@senyi-ch2-Hydroxy-6-(Trifluoromethyl) Pyridine
  2-Methyl-4-(Trifluoromethyl) Thiazole-5-Carboxylic3,3'-[(1-methylethylidene)bis(4,1-phenyleneoxymeth
  4- anilinoquinolin substructures4,4'-difluorobenzophenone
  4-Amino-3-fluorobenzonitrile4-Chloro-6-ethyl-5-fluoro pyrimidine
  5CL-ADB-A 5cl-adb-a Cannabinoid6C-ADB 6c-adb Cannabinoid
  6-Ethyl-5-fluoro-4-hydroxy pyrimidine99% Yellow liquid CAS: 20320-59-6 WhatsApp: +86 13
  99%high purity a-Bromovalerophenone CAS: 49851-31-Advance Chemicals 1
  Algal Bloom ToxinsAmino acids
  Anemosapogeninantibiotic
  Antibiotics - narrow spectrum beta-lactamsAntihistamines
  AntimalarialsBangyong Technology
  Bangyong Technology Co.,LtdBangyong Technology Co.,Ltd.
  Benzylisopropylamine cas 102-97-6 admin@senyi-chemBiofield
  Bis(pinacolato)diboronBMK POWDER 20320-59-6/80532-66-7 WhatsApp/Skype: +
  CAS 11113-50-1 Boric acid admin@senyi-chem.com CAS 11113-50-1,10043-35-3Abby@senyi-chem.com
  CAS 20320-59-6 BMK Liquid/Oil admin@senyi-chem.coCAS 288573-56-8 Powder Supply admin@senyi-chem.com
  CAS 288573-56-8,40064-34-4CAS NO.868539-96-2
  CAS: 102-97-6 WhatsApp: +86 13273196098 (Mail: LucCAS: 2079878-75-2 WhatsApp: +86 13273196098 (Mail:
  CAS: 37148-47-3/37148-48-4 WhatsApp: +86 13273196CAS1009-14-9,5337-93-9Abby@senyi-chem.com
  CAS110-63-4Abby@senyi-chem.comCAS1451-82-7,236117-38-7Abby@senyi-chem.com
  CAS16595-80-5,5086-74-8,14769-73-4Abby@senyi-chem.CAS19851-31-2,124878-55-3Abby@senyi-chem.com
  CAS28578-16-7,20320-59-6Abby@senyi-chem.comCAS52190-28-0Abby@senyi-chem.com
  CAS79099-07-3,443998-65-0Abby@senyi-chem.comCatechol Structure Search
  CHEM WAY USAChemical Elements
  ChemicalBookChemicalBook002
  Colorless liquid BDO CAS: 110-63-4 WhatsApp: +86 1Crystal Slides
  Crystilline powder 99% high purity CAS: 80532-66-7Cunila metabolomics
  cyclopentaneDans là maison
  daogechem52Dichtel Research
  Diethylaminosulfur trifluoride (DAST)Dimethocaine
  EmodinEmodin
  Ethyl Trifluoro Acetoacetateeutylone mfpep 5cl-adb-a stimulant Cannabinoids
  Factory direct Supply High Purity Carbomer CAS No.Factory Supply 4-Methylpropiophenone CAS 5337-93-9
  Fmoc-Emox CAS#: 1235983-26-2Fmoc-Val-Cit-PAB-OH
  Fmoc-Val-Cit-PAB-PNPHealth Naturo
  HFC-245fa (1,1,1,3,3-Pentafluoropropane R245fa)HGH jintroin Kigtropin Hygetropin Igtropin Getropi
  high quality adbb ADBB Cannabinoid keity@health222Isopentane
  isopropylphenidate ippdKen_Celexa_Similarity
  Kilo Biotechnology Co., Ltd.KS-0037 99% White Crystallinepowder CAS: 288573-56
  LASSO_xxxxLearn Chemistry Wiki substances
  List of changed InChIsL-Prolinamide
  Mal-heptanoic NHS esterMc-Val-Cit-PABC-PNP
  MC-Val-Cit-PAB-PNPMetabolites
  Methylal (Dimethoxymethane)Methylamine hydrochloride CAS 593-51-1 admin@senyi
  N-Boc-N-bis(PEG4-azide)New
  normal pentanePhenacetin CAS 62-44-2 admin@senyi-chem.com
  Pregabalin Powder CAS 148553-50-8 admin@senyi-chemPropionyl chloride CAS79-03-8 admin@senyi-chem.co
  QUA-2021-0506.R2Remdesivir
  Safe delivery Tetracaine CAS 94-24-6/ Benzocaine CSaponin
  SMCCSpectraSchool A2 Level
  SpectraSchool AS LevelStannous octoate
  steroids hormones Testosterone Nandrolone Methenolsteroids hormones Trenbolone Acetate
  sulphur tetrafluorideSynthesis - Open primary data: Gewald Reaction
  Synthesis - Open Primary Data: Organocatalytic MicSynthesis - Open Primary Data: Titanium-Catalyzed
  testThio Acetamide
  Toluene diisocyanateTriethyl Phosphate (Flame retardant TEP)
  Triphenyl Phosphite (TPPi)Tris(2-chloroisopropyl)phosphate
  Trost LigandsVal-Cit-PAB
  Vitamin DWhite Powder CAS: 79099-07-3 WhatsApp: +861327319
  Xylazine hcl CAS 23076-35-9 admin@senyi-chem.com yellow liquid CAS: 28578-16-7 WhatsApp: +86 132731

Lasso Similarity

Find structure with LASSO Score ≥ for and ≤ for

Nuclear Hormone Receptors AR, androgen receptor ER, estrogen receptor; agonist ER, estrogen receptor; antagonist GR, glucocorticoid receptor MR, mineralocorticoid receptor PPARg, peroxisome proliferator activated receptor PR, progesterone receptor RXRa, retinoic X receptor R	Kinases CDK2, cyclindependent kinase 2 EGFr, epidermal growth factor receptor FGFr1, fibroblast growth factor receptor kinase HSP90, human heat shock protein 90 P38 MAP, P38 mitogen activated protein PDGFrb, platelet derived growth factor receptor kinase SRC, tyrosine kinase SRC TK, thymidine kinase VEGFr2, vascular endothelial growth factor receptor
Serine Proteases FXa, factor Xa Thrombin Trypsin	Metalloenzymes ACE, angiotensin-converting enzyme ADA, adenosine deaminase COMT, catechol O-methyltransferase PDE5, phosphodiesterase 5
Folate Enzymes DHFR, dihydrofolate reductase GART, glycinamide ribonucleotide transformylase	Other Enzymes AChE, acetylcholinesterase ALR2, aldose reductase AmpC, AmpC beta-lactamase COX-1, cyclooxygenase-1 COX-2, cyclooxygenase-2 GPB, glycogen phosphorylase HIVPR, HIV protease HIVRT, HIV reverse transcriptase HMGR, hydroxymethylglutaryl-CoA reductase InhA, enoyl ACP reductase NA, neuraminidase PARP, poly(ADP-ribose) polymerase PNP, purine nucleoside phosphorylase SAHH, S-adenosyl-homocysteine hydrolase

Supplementary Info

Text Properties Search

- Start typing for auto-complete.
- Multiple search terms can be entered in each search box, separate using a space. E.g. colourless liquid
- Use * to indicate wildcards at the end of search terms. E.g. glucos*
- Enclose in quotes for exact matches. E.g. "colourless liquid"

Search All Text Properties

Experimental Physico-chemical Properties

Experimental Solubility

Miscellaneous

Appearance

Bio Activity

Chemical Class

Compound Source

Drug Status

Exposure Limits

Exposure Routes

First-Aid

Incompatibility

Personal Protection

Safety

Stability

Symptoms

Target Organs

Therapeutical Effect

Toxicity

Numeric Properties Search

- Search for a min/max or +/-.
- Boiling Point search terms are converted to approximate the temperature at atmospheric pressure.

Units

Pressure

Pressure Units

References

Fema No

to

±

min/max+/-

Spectroscopy

Lambda Max

to

±

min/max+/-

Experimental Physico-chemical Properties

Experimental Boiling Point

to

±

min/max+/-

Experimental LogP

to

±

min/max+/-

Experimental Optical Rotation

to

±

min/max+/-

Experimental Refraction Index

to

±

min/max+/-

Experimental Flash Point

to

±

min/max+/-

Experimental Freezing Point

to

±

min/max+/-

Experimental Gravity

to

±

min/max+/-

Experimental Ionization Potential

to

±

min/max+/-

Experimental Vapor Pressure

to

±

min/max+/-

Non Water Solubility

to

±

min/max+/-

Experimental Density

to

±

min/max+/-

Experimental Melting Point

to

±

min/max+/-

Predicted Physico-chemical Properties

Predicted Melting Point

to

±

min/max+/-

Miscellaneous

Exposure Limits Niosh Rel

to

±

min/max+/-

Gas Chromatography

Retention Index (Kovats)

to

±

min/max+/-

Retention Index (Normal Alkane)

to

±

min/max+/-

Linear Retention Index (Linear)

to

±

min/max+/-

Retention Index (Lee)

to

±

min/max+/-

Annotations Search

- Search for textual Annotations contained within Numeric Properties.

Select Annotations

Or
And
Tags

Tag Search

Search Text

Approved Tags
Search Any
Search Approved Tags Only

Search Hits Limit:

Single/Multi-component

Search Any
Search Single-Component Structures Only
Search Multi-Component Structures Only

Isotopically Labeled

Search Any
Search Isotopically Labeled Structures Only
Disregard Isotopically Labeled Structures

Additional Filters
Filter only those having analytical data

Advanced search

Text Properties Search

Experimental Physico-chemical Properties

Miscellaneous

Numeric Properties Search

References

Spectroscopy

Experimental Physico-chemical Properties

Predicted Physico-chemical Properties

Miscellaneous

Gas Chromatography

Annotations Search

Tag Search