Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Hexachloro-1,3-butadiene
RN: 87-68-3
UNII: CQ8AAO9MO1
InChIKey: RWNKSTSCBHKHTB-UHFFFAOYSA-N

Note

  • A potent nephrotoxicant in rats.

Molecular Formula

  • C4-Cl6

Molecular Weight

  • 260.762
 

Classification Codes

Classification Codes

  • Agricultural Chemical
  • Fungicides, Industrial
  • Insecticide
  • Mutation Data
  • Pesticides
  • Reproductive Effect
  • Skin / Eye Irritant
  • Tumor Data

Superlist Classification Codes

  • 2007 CERCLA Priority List, Rank: 22
  • 2011 CERCLA Priority List, Rank: 20
  • Overall Carcinogenic Evaluation: Group 3
  • Reportable Quantity (RQ) = 1 lb
  • TWA (0.02 ppm); skin; Confirmed animal carcinogen with unknown relevance to humans

Names and Synonyms

Name of Substance

  • Hexachloro-1,3-butadiene
  • Hexachlorobutadiene

Synonyms

  • 1,1,2,3,4,4-Hexachloro-1,3-butadiene
  • 1,3-Butadiene, 1,1,2,3,4,4-hexachloro-
  • 1,3-Butadiene, hexachloro-
  • 1,3-Hexachlorobutadiene
  • 4-01-00-00988 (Beilstein Handbook Reference)
  • AI3-05773
  • BRN 1766570
  • C 46
  • C-46
  • CCRIS 326
  • Dolen-pur
  • EINECS 201-765-5
  • GP-40-66:120
  • HCBD
  • Hexachlor-1,3-butadien
  • Hexachlor-1,3-butadien [Czech]
  • Hexachlorobutadiene
  • HSDB 2870
  • NSC 3701
  • Perchlorobutadiene
  • RCRA waste number U128
  • UNII-CQ8AAO9MO1

Systematic Names

  • 1,3-Butadiene, 1,1,2,3,4,4-hexachloro-
  • 1,3-Butadiene, hexachloro-
  • Hexachlorobuta-1,3-diene

Superlist Names

  • 1,3-Butadiene, 1,1,2,3,4,4-hexachloro-
  • 1,3-Hexachlorobutadiene
  • Hexachloro-1,3-butadiene
  • Hexachlorobutadiene
  • Hexachlorobutadiene [UN2279] [Poison]
  • RCRA waste no. U128
  • UN2279

Registry Numbers

CAS Registry Number

  • 87-68-3

FDA UNII

  • CQ8AAO9MO1

System Generated Number

  • 0000087683

Structure Descriptors

InChI

1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10

InChIKey

RWNKSTSCBHKHTB-UHFFFAOYSA-N

Smiles

C(\C(=C(\Cl)Cl)Cl)(=C(\Cl)Cl)Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 oral 187mg/kg (187mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 37(2), Pg. 32, 1972.
guinea pig LD50 oral 90mg/kg (90mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 28(2), Pg. 9, 1963.
hamster LD50 oral 960mg/kg (960mg/kg)   Toxicology and Applied Pharmacology. Vol. 48, Pg. A192, 1979.
mammal (species unspecified) LC50 inhalation 370mg/m3 (370mg/m3)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 55(5), Pg. 72, 1990.
mammal (species unspecified) LD50 unreported 200mg/kg (200mg/kg)   "Chemistry of Pesticides," Melnikov, N.N., New York, Springer-Verlag New York, Inc., 1971Vol. -, Pg. 40, 1971.
mouse LC50 inhalation 370mg/m3 (370mg/m3)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 37(2), Pg. 32, 1972.
mouse LD50 intraperitoneal 76mg/kg (76mg/kg)   European Journal of Toxicology and Environmental Hygiene. Vol. 7, Pg. 247, 1974.
mouse LD50 oral 87mg/kg (87mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 28(2), Pg. 9, 1963.
mouse LD50 skin 150mg/kg (150mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 37(2), Pg. 32, 1972.
rabbit LD50 skin 100mg/kg (100mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 37(2), Pg. 32, 1972.
rat LD50 intraperitoneal 175mg/kg (175mg/kg) BEHAVIORAL: IRRITABILITY

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
European Journal of Toxicology and Environmental Hygiene. Vol. 8, Pg. 180, 1975.
rat LD50 oral 82mg/kg (82mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 37(2), Pg. 32, 1972.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -2.10E+01 deg C   EXP
Boiling Point 215 deg C   EXP
log P (octanol-water) 4.78 (none)   EXP
Water Solubility 3.2 mg/L 25 EXP
Vapor Pressure 0.22 mm Hg 25 EXP
Henry's Law Constant 0.0103 atm-m3/mole 20 EXP
Atmospheric OH Rate Constant 3.00E-14 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.