9,10-DIHYDRO-9,10-DIOXOANTHRACENE-1,6-DISULPHONIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 659MYL2PDT
EPA CompTox DTXSID50162824

Structure

InChI Key SROYVYGZVXMVOA-UHFFFAOYSA-N
Smiles OS(=O)(=O)c1ccc2C(=O)c3c(cccc3C(=O)c2c1)S(=O)(=O)O
InChI
InChI=1S/C14H8O8S2/c15-13-9-2-1-3-11(24(20,21)22)12(9)14(16)8-5-4-7(6-10(8)13)23(17,18)19/h1-6H,(H,17,18,19)(H,20,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8O8S2
Molecular Weight 367.97
AlogP 0.96
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 142.88
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 14486-58-9
NORMAN SUSDAT
FDA SRS 659MYL2PDT
PubChem 84473
ChemSpider 76202.0
CONTENTS