Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3WD5400T9N
EPA CompTox DTXSID10871748

Structure

InChI Key GCFPPDBNEBHYGT-UHFFFAOYSA-N
Smiles Nc1cc(ccc1O)[As](Cl)Cl
InChI
InChI=1S/C6H6AsCl2NO/c8-7(9)4-1-2-6(11)5(10)3-4/h1-3,11H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6As1Cl2N1O1
Molecular Weight 252.9
AlogP 1.15
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 46.25
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 455-83-4
NORMAN SUSDAT
FDA SRS 3WD5400T9N