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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

Structural Alerts

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

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

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: 26752884
Wikipedia Captan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL388676



ACToR 133-06-2 120528-25-8
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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