Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70186421

Structure

InChI Key LJGKEHHBUDLIBA-UHFFFAOYSA-N
Smiles Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H6N4O10/c17-11-7(1-5(13(19)20)3-9(11)15(23)24)8-2-6(14(21)22)4-10(12(8)18)16(25)26/h1-4,17-18H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H6N4O10
Molecular Weight 366.01
AlogP 2.4
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 213.02
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 32750-04-2
NORMAN SUSDAT
PubChem 3906201
ChemSpider 279626.0