Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2GTM4SW4OH
EPA CompTox DTXSID30175674

Structure

InChI Key QLYHPNUFNZJXOQ-UHFFFAOYSA-N
Smiles Nc1cc(Cl)c(Br)cc1
InChI
InChI=1S/C6H5BrClN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5Br1Cl1N1
Molecular Weight 204.93
AlogP 2.68
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 21402-26-6
NORMAN SUSDAT
FDA SRS 2GTM4SW4OH
PubChem 88888
ChemSpider 80207.0