Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1069035

Structure

InChI Key FUTQQMRXKBWFIZ-UHFFFAOYSA-N
Smiles CC(=O)OCCN(CCOC(C)=O)C1=CC=C(C=C1)N=NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O
InChI
InChI=1S/C20H20Cl2N4O6/c1-13(27)31-9-7-25(8-10-32-14(2)28)16-5-3-15(4-6-16)23-24-20-18(21)11-17(26(29)30)12-19(20)22/h3-6,11-12H,7-10H2,1-2H3/b24-23+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20Cl2N4O6
Molecular Weight 482.08
AlogP 5.25
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 10.0
Polar Surface Area 123.7
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 55619-17-5
NORMAN SUSDAT
PubChem 108740
ChemSpider 97779.0