Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 87F10AHZ3O
EPA CompTox DTXSID5074551

Structure

InChI Key YLDFTMJPQJXGSS-UHFFFAOYSA-N
Smiles Oc1ccc2cc(Br)ccc2c1
InChI
InChI=1S/C10H7BrO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-6,12H

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H7Br1O1
Molecular Weight 221.97
AlogP 3.31
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 15231-91-1
NORMAN SUSDAT
FDA SRS 87F10AHZ3O
PubChem 27144
ChemSpider 25264.0