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ChEMBL Statistics
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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

Sources

  • PubChem BioAssays
  • Scientific Literature

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

Structural Alerts

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

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
Brenda 11918
ChEBI 38764
eMolecules 498509
EPA CompTox Dashboard DTXSID4032459
FDA SRS 3W54X3W9IV
Human Metabolome Database HMDB0062577
IBM Patent System E036561953E61FF612B35752EBFDBDA5
KEGG Ligand C18690
MolPort MolPort-003-665-441
Nikkaji J5.462C
PubChem 4790
PubChem: Thomson Pharma 14774676
SureChEMBL SCHEMBL26312
ZINC ZINC000002040889

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