TRISODIUM 5-[[4-CHLORO-6-(MORPHOLINO)-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(4-METHYL-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30890259

Structure

InChI Key KXXIXSOUNZEYLW-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=2C=C(C(N=NC3=CC=C(C=C3S(=O)(=O)[O-])C)=C(O)C2C(=C1)NC4=NC(Cl)=NC(=N4)N5CCOCC5)S(=O)(=O)[O-]
InChI
InChI=1/C24H22ClN7O11S3.3Na/c1-12-2-3-15(17(8-12)45(37,38)39)30-31-20-18(46(40,41)42)10-13-9-14(44(34,35)36)11-16(19(13)21(20)33)26-23-27-22(25)28-24(29-23)32-4-6-43-7-5-32;;;/h2-3,8-11,33H,4-7H2,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,26,27,28,29);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H22ClN7O11S3
Molecular Weight 780.97
AlogP -7.46
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 282.95
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 72927-92-5
NORMAN SUSDAT
PubChem 175279
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