Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VMA73XX2XU
EPA CompTox DTXSID6060399

Structure

InChI Key PCHYYOCUCGCSBU-UHFFFAOYSA-N
Smiles Cc1c(N)ccc(Br)c1
InChI
InChI=1S/C7H8BrN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8Br1N1
Molecular Weight 184.98
AlogP 2.34
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 26.02
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 583-75-5
NORMAN SUSDAT
FDA SRS VMA73XX2XU
PubChem 11423
ChemSpider 10943.0