Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7ZO6TY38WY
EPA CompTox DTXSID4044618

Structure

InChI Key PLDWAJLZAAHOGG-UHFFFAOYSA-N
Smiles COc1cccc(Br)c1
InChI
InChI=1S/C7H7BrO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Br1O1
Molecular Weight 185.97
AlogP 2.46
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 2398-37-0
NORMAN SUSDAT
FDA SRS 7ZO6TY38WY
PubChem 16971
ChemSpider 16077.0