Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20190013

Structure

InChI Key YDONHJQIDPMMJG-UHFFFAOYSA-N
Smiles COc1c(O)ccc(C=O)c1Br
InChI
InChI=1S/C8H7BrO3/c1-12-8-6(11)3-2-5(4-10)7(8)9/h2-4,11H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Br1O3
Molecular Weight 229.96
AlogP 1.98
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 36511-32-7
NORMAN SUSDAT
PubChem 11322190
ChemSpider 9497144.0