ACID RED 163

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JUA3Q83L2E
EPA CompTox DTXSID501021519

Structure

InChI Key GZCRHFBJOMSAPP-BCUHICPISA-N
Smiles [Na+].[Na+].[O-][S](=O)(=O)C1=C(NNc2ccc(cc2)C3(CCCCC3)c4ccc(NN=C5C(=O)c6cc(O[S](=O)(=O)c7ccccc7)ccc6C=C5[S]([O-])(=O)=O)cc4)C(=O)C8=CC(=O)C=CC8=C1
InChI
InChI=1S/C44H36N4O12S3.2Na/c49-33-19-9-27-23-38(61(52,53)54)40(42(50)36(27)25-33)47-45-31-15-11-29(12-16-31)44(21-5-2-6-22-44)30-13-17-32(18-14-30)46-48-41-39(62(55,56)57)24-28-10-20-34(26-37(28)43(41)51)60-63(58,59)35-7-3-1-4-8-35;;/h1,3-4,7-20,23-26,45-47H,2,5-6,21-22H2,(H,52,53,54)(H,55,56,57);;/q;2*+1/p-2/b48-41-;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H36N4O12S3
Molecular Weight 952.11
AlogP -0.49
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 257.43
Heavy Atoms 65.0

Cross References

Resources Reference
CAS NUMBER 13421-53-9
NORMAN SUSDAT
FDA SRS JUA3Q83L2E
ChemSpider 10143757.0
CONTENTS