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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1517425
CHEMBL1517425
Compound Name ACETOCHLOR
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H20ClNO2

Additional synonyms for CHEMBL1517425 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOCN(C(=O)CCl)c1c(C)cccc1CC
Standard InChI InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)1 ...
Download InChI
Standard InChI Key VTNQPKFIQCLBDU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1517425

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
269.8 269.1183 3.12 6 29.54 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.28 3.05 3.05 1 18 0.59

Structural Alerts

There are 14 structural alerts for CHEMBL1517425. To view alerts please click here.

Compound Cross References

HRAC K3 - INHIBITION OF VLCFAS (INHIBITION OF CELL DIVISION)
K31 - CHLOROACETAMIDE
K311 - ACETOCHLOR
ChemSpider ChemSpider:VTNQPKFIQCLBDU-UHFFFAOYSA-N
PubChem SID: 144209643 SID: 144211206 SID: 17389205 SID: 26747242 SID: 26752784 SID: 50105432 SID: 50105433 SID: 56314828

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1517425



ACToR 34256-82-1 123113-74-6
Brenda 118985 144962
ChEBI 2394
eMolecules 27515488 498480
EPA CompTox Dashboard DTXSID8023848
FDA SRS 8L08WMO94K
IBM Patent System D5B9E4400B3B48F4D077226C79E4A9D1
KEGG Ligand C10925
MolPort MolPort-003-665-473
Nikkaji J19.716E
PubChem 1988
PubChem: Thomson Pharma 14774946
Rhea 2394
SureChEMBL SCHEMBL21390
ZINC ZINC000001532058

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