DISODIUM 3-[[4-(ACETYLAMINO)PHENYL]AZO]-4-HYDROXY-5-[(PHENYLSULPHONYL)AMINO]NAPHTHALENE-2,7-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50889605

Structure

InChI Key CLUCWDAGPIWTPZ-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC=C(N=NC=2C(O)=C3C(C=C(C=C3NS(=O)(=O)C=4C=CC=CC4)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1)C
InChI
InChI=1/C24H20N4O10S3.2Na/c1-14(29)25-16-7-9-17(10-8-16)26-27-23-21(41(36,37)38)12-15-11-19(40(33,34)35)13-20(22(15)24(23)30)28-39(31,32)18-5-3-2-4-6-18;;/h2-13,28,30H,1H3,(H,25,29)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H20N4O10S3
Molecular Weight 664.0
AlogP -2.96
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 238.11
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 13390-46-0
NORMAN SUSDAT
PubChem 83397
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