ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL510014
CHEMBL510014
Compound Name PHORATE
ChEMBL Synonyms Phorate
Max Phase 0
Trade Names
Molecular Formula C7H17O2PS3

Additional synonyms for CHEMBL510014 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOP(=S)(OCC)SCSCC
Standard InChI InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1- ...
Download InChI
Standard InChI Key BULVZWIRKLYCBC-UHFFFAOYSA-N

Structural Alerts

There are 10 structural alerts for CHEMBL510014. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL510014

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
260.4 260.0128 2.93 8 110.96 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.67 3.67 0 13 0.38

Compound Cross References

IRAC A - NERVE ACTION
A1 - ACETYLCHOLINESTERASE (ACHE) INHIBITORS
A11B - ORGANOPHOSPHATES
A11B45 - PHORATE
ChemSpider ChemSpider:BULVZWIRKLYCBC-UHFFFAOYSA-N
PubChem SID: 144210716 SID: 26757301
Wikipedia Phorate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL510014



ACToR 298-02-2
ChEBI 38764
DSSTox DTXSID4032459
eMolecules 498509
FDA SRS 3W54X3W9IV
IBM Patent System E036561953E61FF612B35752EBFDBDA5
KEGG Ligand C18690
MolPort MolPort-003-665-441
Nikkaji J5.462C
PubChem 4790
PubChem: Thomson Pharma 14774676
SureChEMBL SCHEMBL26312
ZINC ZINC02040889

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