Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A711XEV1PF
EPA CompTox DTXSID4040268

Structure

InChI Key HDWLUGYOLUHEMN-UHFFFAOYSA-N
Smiles CCC(C)c1cc(cc(c1OC(=O)OC(C)C)[N+]([O-])=O)[N+]([O-])=O
InChI
InChI=1S/C14H18N2O7/c1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-9H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18N2O7
Molecular Weight 326.11
AlogP 3.94
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 121.81
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 973-21-7
NORMAN SUSDAT
FDA SRS A711XEV1PF
PubChem 13783
ChemSpider 13186.0