Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LG8X53QQ5Z
EPA CompTox DTXSID7060546

Structure

InChI Key NGXVMFCGYYHEGC-UHFFFAOYSA-N
Smiles COC(=O)c1c(N)c(Br)cc(Br)c1
InChI
InChI=1S/C8H7Br2NO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Br2N1O2
Molecular Weight 306.88
AlogP 2.58
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 52.32
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 606-00-8
NORMAN SUSDAT
FDA SRS LG8X53QQ5Z
PubChem 69069
ChemSpider 62290.0