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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL388676
CHEMBL388676
Compound Name CAPTAN
ChEMBL Synonyms Captan
Max Phase 0
Trade Names
Molecular Formula C9H8Cl3NO2S

Additional synonyms for CHEMBL388676 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O
Standard InChI InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8( ...
Download InChI
Standard InChI Key LDVVMCZRFWMZSG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL388676

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
300.6 298.9341 4.02 2 62.68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.49 2.49 0 16 0.34

Structural Alerts

There are 12 structural alerts for CHEMBL388676. To view alerts please click here.

Compound Cross References

FRAC M - MULTI-SITE CONTACT ACTIVITY
M1 - MULTI-SITE CONTACT ACTIVITY
M1M4 - PHTHALIMIDES
M1M4A - PHTHALIMIDES
M1M4A1 - CAPTAN
ChemSpider ChemSpider:LDVVMCZRFWMZSG-UHFFFAOYSA-N
PubChem SID: 144204616 SID: 144208474 SID: 144211089 SID: 17389124 SID: 17389995 SID: 225144202 SID: 26752884
Wikipedia Captan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL388676



ACToR 133-06-2 120528-25-8
Brenda 29834 87386
ChEBI 34608
eMolecules 509613
EPA CompTox Dashboard DTXSID9020243
KEGG Ligand C14438
Mcule MCULE-5188859120
MolPort MolPort-006-109-747
Nikkaji J2.947E
NMRShiftDB 20208649
PubChem 8606
PubChem: Thomson Pharma 15394981
SureChEMBL SCHEMBL21047

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/LDVVMCZRFWMZSG-UHFFFAOYSA-N spacer
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