Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V1Q03LGP5K
EPA CompTox DTXSID00226263

Structure

InChI Key IDDUDPYBPXKGCP-UHFFFAOYSA-N
Smiles Cc1cc(Br)cc(Cl)c1O
InChI
InChI=1S/C7H6BrClO/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Br1Cl1O1
Molecular Weight 219.93
AlogP 3.12
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 7530-27-0
NORMAN SUSDAT
FDA SRS V1Q03LGP5K
PubChem 82031
ChemSpider 74034.0