C.I. DIRECT BLACK 122

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3066130

Structure

InChI Key SSYZQXVEUDAUOJ-UHFFFAOYSA-N
Smiles COc1cc(ccc1N=Nc1c(O)c2c(N)c(N=Nc3ccc(cc3C(=O)O)N=Nc3c(cc4c(ccc(N)c4N=Nc4ccc(O)c(c4)C(=O)O)c3O)S(=O)(=O)O)c(cc2cc1S(=O)(=O)O)S(=O)(=O)O)N=Nc1c(cc2c(ccc(N)c2N=Nc2ccc(O)c(c2)C(=O)O)c1O)S(=O)(=O)O
InChI
InChI=1S/C58H41N15O24S4/c1-97-40-19-26(65-72-51-44(101(94,95)96)21-30-28(54(51)77)7-9-35(60)48(30)69-63-25-5-13-39(75)33(18-25)58(83)84)3-11-37(40)67-73-52-42(99(88,89)90)15-22-14-41(98(85,86)87)49(46(61)45(22)55(52)78)70-66-36-10-2-23(16-31(36)56(79)80)64-71-50-43(100(91,92)93)20-29-27(53(50)76)6-8-34(59)47(29)68-62-24-4-12-38(74)32(17-24)57(81)82/h2-21,74-78H,59-61H2,1H3,(H,79,80)(H,81,82)(H,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)/b68-62?,69-63+,70-66+,71-64+,72-65+,73-67+

Physicochemical Descriptors

Property Name Value
Molecular Formula C58H41N15O24S4
Molecular Weight 1459.13
AlogP 13.0
Hydrogen Bond Acceptor 32.0
Hydrogen Bond Donor 15.0
Number of Rotational Bond 20.0
Polar Surface Area 666.14
Heavy Atoms 101.0

Cross References

Resources Reference
CAS NUMBER 16894-32-9
NORMAN SUSDAT
PubChem 16131220
ChemSpider 17287930.0
CONTENTS