Keyword(s): Food Contact Chemicals
Molecule Category Salt-form
EPA CompTox DTXSID00947926

Structure

InChI Key YYHVCVJYTMHZLC-UHFFFAOYSA-L
Smiles [Ca++].CC1=NN(C(=O)C1N=NC1=C(C2=CC=CC=C2C=C1)S([O-])(=O)=O)C1=CC(=CC=C1)S([O-])(=O)=O
InChI
InChI=1S/C20H16N4O7S2.Ca/c1-12-18(20(25)24(23-12)14-6-4-7-15(11-14)32(26,27)28)22-21-17-10-9-13-5-2-3-8-16(13)19(17)33(29,30)31;/h2-11,18H,1H3,(H,26,27,28)(H,29,30,31);/q;+2/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14CaN4O7S2
Molecular Weight 525.99
AlogP 2.14
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 171.79
Molecular species None
Aromatic Rings 3.0
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 250640-90-5
NORMAN SUSDAT
PubChem 71587677