Basic information
- CAS
39277-47-9- Standard SMILES
CCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl.CCCCOC(=O)COc1ccc(Cl)cc1Cl- InChIKey
OLAOGBRYSBMLAO-UHFFFAOYSA-N- Molecular formula
- C24H27Cl5O6
- Average molar mass
- 588.7 g/mol
- Monoisotopic mass
- 586.025027
Overview
Agent Orange is code name for a synthetic defoliant developed for military use. Agent Orange is a mixture of two chemicals, 2,4, dichlorophenoxyacetic acid (2,4-D) and 2,4,5 trichlorophenoxyacetic acid (2,4,5-T). The toxicity of Agent Orange is due to by-products from metabolic processes upon intake. The toxic by products are dioxin derivatives, which have been linked to the wasting syndrome, gastric ulcer, cancer, immunotoxicity, hepatotoxicity, vascular lesions, teratogenicity, and impaired reproductive performance. (NCI04)
Names & identifiers
- Preferred name
- Agent Orange
- IUPAC
- butyl 2-(2,4-dichlorophenoxy)acetate;butyl 2-(2,4,5-trichlorophenoxy)acetate
- English name
- Agent Orange
- Molecular formula
- C12H14Cl2O3.C12H13Cl3O3
- Molecular weight
- 588.736
Names & synonyms
AGENT ORANGE39277-47-9KQW750JQE5DTXSID70895783(2,4-Dichlorophenoxy)acetic acid, butyl ester, mixt. with butyl (2,4,5-trichlorophenoxy)acetateOrange, AgentRefChem:110133DTXCID9013252962,4,D/2,4,5,T(2,4,5-Trichlorophenoxy)acetic acid-(2,4-dichlorophenoxy)acetic acid (1:1)2,4-D butyl ester mixt. with 2,4,5-T butyl esterbutyl 2-(2,4-dichlorophenoxy)acetate;butyl 2-(2,4,5-trichlorophenoxy)acetate
Show more names
UNII-KQW750JQE5SCHEMBL31650885(2,4,5-trichlorophenoxy)acetic acid - (2,4-dichlorophenoxy)acetic acid (1:1)Acetic acid, (2,4-dichlorophenoxy)-, butyl ester, mixt. with butyl (2,4,5-trichlorophenoxy)acetateAcetic acid, 2,4-dichlorophenoxy-, butyl ester and 2,4,5-trichlorophenoxyacetic acid (45.5%:48.2%)NS00076402Q26840747ACETIC ACID, (2,4-DICHLOROPHENOXY)-, BUTYL ESTER, MIXT. WITH BUTYL 2-(2,4,5-TRICHLOROPHENOXY)ACETATE (1:1)
Database identifiers
- CAS
39277-47-9- PubChem CID
- 38264
Properties
Computed structural properties
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 14
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 499
Physicochemical properties
- Boiling point
- 662.06 °C · 662.06°C (rough estimate)
- Density
- 1.2619 · 1.2619 (rough estimate)
- refractive index
- 1.555 · 1.5550 (estimate)
- FDA UNII
- 750 JQE5 · KQW750JQE5
- EPA Substance Registry System
- 2 · 2,4-D butyl ester mixt. with 2,4,5-T butyl ester (39277-47-9)
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Herbicides that remove leaves from trees and growing plants. They may be either organic or inorganic. Several of the more persistent types have been used in military operations and many are toxic. (From Hawley's Condensed Chemical Dictionary, 11th ed)
Additional notes
DefinitionA herbicide consisting of a mixture of two weedkillers (2,4-D and 2,4,5-T), which was formerly used in warfare to defoliate trees where an enemy may be hiding or to destroy an enemy’s crops. It also contains traces of the highly toxic chemical dioxin, which may cause cancers and birth defects.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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