C.I. ACID VIOLET 12, DISODIUM SALT

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII 6S9X6LIT4A
EPA CompTox DTXSID6041715

Structure

InChI Key UDMXIGPLHJOQKB-ZPZFBZIMSA-L
Smiles [Na+].COc1ccccc1NN=C1C(=O)c2c(NC(=O)C)cc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C19H17N3O9S2/c1-10(23)20-14-9-12(32(25,26)27)7-11-8-16(33(28,29)30)18(19(24)17(11)14)22-21-13-5-3-4-6-15(13)31-2/h3-9,21H,1-2H3,(H,20,23)(H,25,26,27)(H,28,29,30)/b22-18-

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H17N3O9S2
Molecular Weight 495.04
AlogP 2.44
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 192.02
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 6625-46-3
NORMAN SUSDAT
FDA SRS 6S9X6LIT4A
ChemSpider 21172579.0
CONTENTS