Hexachlorobutadiene

Details

• Internal ID: 3870b4d8-a2e7-4308-8d0c-3a7800aa8a72
• Taxonomy: Organohalogen compounds > Vinyl halides > Vinyl chlorides
• IUPAC Name: 1,1,2,3,4,4-hexachlorobuta-1,3-diene
• InChI: InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10
• InChI Key: RWNKSTSCBHKHTB-UHFFFAOYSA-N
• Popularity: 1,771 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄Cl₆
• Molecular Weight: 260.80 g/mol
• Exact Mass: 259.810166 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.76
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• Hexachlorobutadiene
• 87-68-3
• Perchlorobutadiene
• Hexachlorobuta-1,3-diene
• HCBD
• 1,1,2,3,4,4-hexachlorobuta-1,3-diene
• Dolen-pur
• Hexachlorbutadiene
• 1,3-Butadiene, 1,1,2,3,4,4-hexachloro-
• 1,3-Hexachlorobutadiene
• Hexachlor-1,3-butadien
• RCRA waste number U128
• C 46
• 1,3-Butadiene, hexachloro-
• 1,1,2,3,4,4-Hexachloro-1,3-butadiene
• NSC 3701
• GP-40-66:120
• CQ8AAO9MO1
• CHEBI:5691
• DTXSID7020683
• NSC-3701
• DTXCID10683
• perchlorobuta-1,3-diene
• CAS-87-68-3
• CCRIS 326
• HSDB 2870
• Hexachlor-1,3-butadien [Czech]
• Perchloro-1,3-butadiene
• EINECS 201-765-5
• UNII-CQ8AAO9MO1
• UN2279
• RCRA waste no. U128
• BRN 1766570
• C-46
• AI3-05773
• Butadiene, hexachloro-
• WLN: GYGUYGYGUYGG
• Hexachlorobutadiene-(1,3)
• SCHEMBL80889
• 4-01-00-00988 (Beilstein Handbook Reference)
• BIDD:ER0650
• CHEMBL389950
• HEXACHLOROBUTADIENE [MI]
• HEXACHLOROBUTADIENE [IARC]
• NSC3701
• Hexachloro-1,3-butadiene, 96%
• AMY37137
• Tox21_201725
• Tox21_302736
• MFCD00000836
• 1, 1,1,2,3,4,4-hexachloro-
• AKOS005063338
• UN 2279
• 1,2,3,4,4-Hexachloro-1,3-butadiene
• HEXACHLORO-1,3-BUTADIENE [HSDB]
• NCGC00091311-01
• NCGC00091311-02
• NCGC00091311-03
• NCGC00091311-04
• NCGC00256488-01
• NCGC00259274-01
• BS-42297
• Hexachlorobutadiene [UN2279] [Poison]
• 1,1,2,3,4,4-Hexachloro-buta-1,3-diene
• FT-0626950
• Hexachlorobutadiene 10 microg/mL in Methanol
• Hexachloro-1,3-butadiene, analytical standard
• EN300-384411
• Hexachlorobutadiene 5000 microg/mL in Methanol
• Q416393
• J-521433
• Hexachloro-1,3-butadiene 10 microg/mL in Cyclohexane
• Hexachloro-1,3-butadiene 100 microg/mL in Methanol
• Hexachloro-1,3-butadiene 100 microg/mL in Cyclohexane
• InChI=1/C4Cl6/c5-1(3(7)8)2(6)4(9)1
• Hexachloro-1,3-butadiene, PESTANAL(R), analytical standard

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.6833	68.33%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.4668	46.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9689	96.89%
OATP1B3 inhibitior	+	0.9555	95.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8522	85.22%
P-glycoprotein inhibitior	-	0.9773	97.73%
P-glycoprotein substrate	-	0.9954	99.54%
CYP3A4 substrate	-	0.7676	76.76%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7811	78.11%
CYP3A4 inhibition	-	0.8826	88.26%
CYP2C9 inhibition	-	0.8139	81.39%
CYP2C19 inhibition	-	0.7217	72.17%
CYP2D6 inhibition	-	0.9331	93.31%
CYP1A2 inhibition	-	0.6320	63.20%
CYP2C8 inhibition	-	0.9878	98.78%
CYP inhibitory promiscuity	-	0.7060	70.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7639	76.39%
Carcinogenicity (trinary)	Non-required	0.5111	51.11%
Eye corrosion	+	0.8156	81.56%
Eye irritation	+	0.9902	99.02%
Skin irritation	+	0.8698	86.98%
Skin corrosion	+	0.8485	84.85%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7293	72.93%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.9375	93.75%
skin sensitisation	+	0.7322	73.22%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.7692	76.92%
Acute Oral Toxicity (c)	III	0.6495	64.95%
Estrogen receptor binding	+	0.5423	54.23%
Androgen receptor binding	-	0.9329	93.29%
Thyroid receptor binding	-	0.5578	55.78%
Glucocorticoid receptor binding	-	0.6163	61.63%
Aromatase binding	-	0.8028	80.28%
PPAR gamma	+	0.6359	63.59%
Honey bee toxicity	-	0.7703	77.03%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.8200	82.00%
Fish aquatic toxicity	+	0.9060	90.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
No predicted targets yet!

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6901
• LOTUS: LTS0158631
• wikiData: Q416393