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Substance Name: Agent Orange
RN: 39277-47-9
UNII: KQW750JQE5
InChIKey: OLAOGBRYSBMLAO-UHFFFAOYSA-N

Note

  • Herbicide containing equal parts of 2,4-D & 2,4,5-T with 2,3,7,8-tetrachlorodibenzo-p-dioxin as contaminant.

Molecular Formula

  • C12-H14-Cl2-O3.C12-H13-Cl3-O3

Molecular Weight

  • 588.736
 

Classification Codes

  • Agricultural Chemical
  • Defoliants, Chemical
  • Herbicide
  • Herbicides
  • Pesticides
  • Reproductive Effect
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Names and Synonyms

Name of Substance

  • Agent Orange

Synonyms

  • 2,4,5-T n-Butyl ester mixed with 2,4-D n-butyl ester
  • 2,4-D butyl ester mixt. with 2,4,5-T butyl ester
  • 2,4-D n-Butyl ester mixed with 2,4,5-T n-butyl ester (1:1)
  • Agent Orange
  • UNII-KQW750JQE5

Systematic Names

  • (2,4-Dichlorophenoxy)acetic acid, butyl ester, mixt. with butyl (2,4,5-trichlorophenoxy)acetate
  • Acetic acid, (2,4-dichlorophenoxy)-, butyl ester, mixt. with butyl (2,4,5-trichlorophenoxy)acetate
  • Acetic acid, 2,4-dichlorophenoxy-, butyl ester and 2,4,5-trichlorophenoxyacetic acid (45.5%:48.2%)

Registry Numbers

CAS Registry Number

  • 39277-47-9

FDA UNII

  • KQW750JQE5

System Generated Number

  • 0039277479

Molecular Formulas

Molecular Formula

  • C12-H14-Cl2-O3.C12-H13-Cl3-O3

Molecular Formula Fragments

  • C12-H13-Cl3-O3
  • C12-H14-Cl2-O3
  • COMPONENT

Structure Descriptors

InChI

1S/C12H13Cl3O3.C12H14Cl2O3/c1-2-3-4-17-12(16)7-18-11-6-9(14)8(13)5-10(11)15;1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h5-6H,2-4,7H2,1H3;4-5,7H,2-3,6,8H2,1H3

InChIKey

OLAOGBRYSBMLAO-UHFFFAOYSA-N

Smiles

c1(c(cc(c(c1)Cl)Cl)Cl)OCC(=O)OCCCC.c1(c(cc(Cl)cc1)Cl)OCC(OCCCC)=O