7-[(E)-(4-AMINOPHENYL)DIAZENYL]NAPHTHALENE-1,3,5-TRISULFONIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00461819

Structure

InChI Key XZDOEWBFAWRCLD-UHFFFAOYSA-N
Smiles Nc1ccc(cc1)N=Nc1cc(c2cc(cc(c2c1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
InChI
InChI=1S/C16H13N3O9S3/c17-9-1-3-10(4-2-9)18-19-11-5-13-14(15(6-11)30(23,24)25)7-12(29(20,21)22)8-16(13)31(26,27)28/h1-8H,17H2,(H,20,21,22)(H,23,24,25)(H,26,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13N3O9S3
Molecular Weight 486.98
AlogP 2.58
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 213.85
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 63661-82-5
NORMAN SUSDAT
PubChem 11306321
ChemSpider 9481297.0
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