8-AMINONAPHTHALENE-1,3,5-TRISULPHONIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20170618

Structure

InChI Key RQVVDWMOCSOAJS-UHFFFAOYSA-N
Smiles Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C10H9NO9S3/c11-7-1-2-8(22(15,16)17)6-3-5(21(12,13)14)4-9(10(6)7)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9N1O9S3
Molecular Weight 382.94
AlogP 0.16
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 189.13
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 17894-99-4
NORMAN SUSDAT
PubChem 87355
ChemSpider 78799.0
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