TRISODIUM 5-[[9,10-DIHYDRO-8-HYDROXY-4-[(1-METHYLETHYL)AMINO]-9,10-DIOXO-7-SULPHONATO-1-ANTHRYL]AMINO]TOLUENE-2,4-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID901003060

Structure

InChI Key YLTPVZFXOWMUGN-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C1C2=CC=C(C(O)=C2C(=O)C=3C(=CC=C(NC(C)C)C13)NC=4C=C(C(=CC4S(=O)(=O)[O-])S(=O)(=O)[O-])C)S(=O)(=O)[O-]
InChI
InChI=1/C24H22N2O12S3.3Na/c1-10(2)25-13-5-6-14(26-15-8-11(3)17(40(33,34)35)9-18(15)41(36,37)38)21-20(13)22(27)12-4-7-16(39(30,31)32)23(28)19(12)24(21)29;;;/h4-10,25-26,28H,1-3H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H22N2O12S3
Molecular Weight 691.98
AlogP -7.53
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 250.03
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 83006-71-7
NORMAN SUSDAT
CONTENTS