C.I. ACID ORANGE 10

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1Q6EJU80RN
EPA CompTox DTXSID6021082

Structure

InChI Key AISAHCWGHHGKRJ-FBMGVBCBSA-N
Smiles [Na+].[Na+].[O-][S](=O)(=O)c1cc2C=CC(=O)C(=N/Nc3ccccc3)c2c(c1)[S]([O-])(=O)=O
InChI
InChI=1S/C16H12N2O7S2.2Na/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;/h1-9,17H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-16+;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12N2O7S2
Molecular Weight 451.97
AlogP -5.09
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 155.86
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 1936-15-8
NORMAN SUSDAT
FDA SRS 1Q6EJU80RN
PubChem 5743740
ChemSpider 4675498.0
CONTENTS