Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E4RU59Z8YM
EPA CompTox DTXSID10426651

Structure

InChI Key AYQBMZNSJPVADT-UHFFFAOYSA-N
Smiles Clc1cc(Br)ccc1C#N
InChI
InChI=1S/C7H3BrClN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Br1Cl1N1
Molecular Weight 214.91
AlogP 2.97
Hydrogen Bond Acceptor 1.0
Polar Surface Area 23.79
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 154607-01-9
NORMAN SUSDAT
FDA SRS E4RU59Z8YM
PubChem 7010420
ChemSpider 5373990.0