Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20172834

Structure

InChI Key YASXCQRGYJGIKD-UHFFFAOYSA-N
Smiles Cc1c(ccc(Br)c1)N=C=S
InChI
InChI=1S/C8H6BrNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Br1N1S1
Molecular Weight 226.94
AlogP 3.49
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 12.36
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 19241-38-4
NORMAN SUSDAT
PubChem 87977
ChemSpider 79371.0