Acid Orange 3

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 57 ,1993,p. 121.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Limited Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 57 ,1993,p. 121.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 57 ,1993,p. 121.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . NTP Carcinogenesis Studies (gavage): Clear Evidence: rat, NTPTR*    National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-335 ,1988. ; No Evidence: mouse NTPTR*    National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-335 ,1988. . Reported in EPA TSCA Inventory.

The Sodium-4-(2,4-dinitroanilino)diphenyl-amine-2-sulfonate with CAS registry number of 6373-74-6 is also known as Benzenesulfonic acid,5-[(2,4-dinitrophenyl)amino]-2-(phenylamino)-, sodium salt (1:1). The IUPAC name is Sodium 2-anilino-5-(2,4-dinitroanilino)benzenesulfonate. It belongs to product categories of Dyes and Pigments. Its EINECS registry number is 228-921-5. In addition, the formula is C₁₈H₁₄N₄O₇S.Na and the molecular weight is 453.37. This chemical is a brown to dark brown microcrystalline powder and is used as dye.

Physical properties about Sodium-4-(2,4-dinitroanilino)diphenyl-amine-2-sulfonate are: (1)ACD/LogP: 3.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.13; (4)ACD/LogD (pH 7.4): -0.13; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 11; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7.

Preparation of Sodium-4-(2,4-dinitroanilino)diphenyl-amine-2-sulfonate: it is prepared by reaction of 2,4-dinitrochlorobenzene with 2-anilino-5-aminobenzenesulfonic acid. The reaction needs catalyst TEBA at the temperature of 50-60 °C. Product is obtained after filtration, drying and grinding.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-].[Na+]
2. InChI: InChI=1S/C18H14N4O7S.Na/c23-21(24)14-7-9-15(17(11-14)22(25)26)20-13-6-8-16(18(10-13)30(27,28)29)19-12-4-2-1-3-5-12;/h1-11,19-20H,(H,27,28,29);/q;+1/p-1
3. InChIKey: KKBFCPLWFWQNFB-UHFFFAOYSA-M