Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KEL2VE23DC
EPA CompTox DTXSID2074827

Structure

InChI Key XGXUGXPKRBQINS-UHFFFAOYSA-N
Smiles COc1ccc(Br)cc1Br
InChI
InChI=1S/C7H6Br2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Br2O1
Molecular Weight 263.88
AlogP 3.22
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 21702-84-1
NORMAN SUSDAT
FDA SRS KEL2VE23DC
PubChem 27011
ChemSpider 25152.0