BENZOIC ACID, 3,3'-[(2,5-DIMETHYL-1,4-PHENYLENE)BIS[IMINOCARBONYL(2-HYDROXY-3,1-NAPHTHALENEDIYL)-2,1-DIAZENEDIYL]]BIS[4-METHYL-, 1,1'-BIS(2-CHLOROETHYL) ESTER

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Keyword(s): Drinking Water Chemicals ; Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID00887313

Structure

InChI Key VISHVOOFNOAMFD-UHFFFAOYSA-N
Smiles Cc1ccc(cc1NN=C1C(=O)C(=Cc2ccccc12)C(=O)Nc1cc(C)c(NC(=O)C2=Cc3ccccc3C(=NNc3c(C)cccc3C(=O)OCCCl)C2=O)cc1C)C(=O)OCCCl
InChI
InChI=1S/C50H42Cl2N6O8/c1-27-13-15-33(49(63)65-19-17-51)25-41(27)55-57-43-35-11-7-5-9-31(35)23-37(45(43)59)47(61)53-39-21-30(4)40(22-29(39)3)54-48(62)38-24-32-10-6-8-12-36(32)44(46(38)60)58-56-42-26-34(16-14-28(42)2)50(64)66-20-18-52/h5-16,21-26,59-60H,17-20H2,1-4H3,(H,53,61)(H,54,62)

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H42Cl2N6O8
Molecular Weight 924.24
AlogP 12.76
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 200.7
Heavy Atoms 66.0

Cross References

Resources Reference
CAS NUMBER 68259-05-2
NORMAN SUSDAT
PubChem 9576506
ChemSpider 7850950.0
CONTENTS