Hexachloroethane

Details

• Internal ID: 1975be8a-e0b9-4564-a403-131b14fe860c
• Taxonomy: Organohalogen compounds > Organochlorides
• IUPAC Name: 1,1,1,2,2,2-hexachloroethane
• SMILES (Canonical): C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl
• SMILES (Isomeric): C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl
• InChI: InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8
• InChI Key: VHHHONWQHHHLTI-UHFFFAOYSA-N
• Popularity: 1,212 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂Cl₆
• Molecular Weight: 236.70 g/mol
• Exact Mass: 235.810166 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.73
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 67-72-1
• Perchloroethane
• Ethane, hexachloro-
• Avlothane
• 1,1,1,2,2,2-Hexachloroethane
• Carbon hexachloride
• Distokal
• Distopan
• Distopin
• Falkitol
• Fasciolin
• Mottenhexe
• Phenohep
• Egitol
• Hexachlorethane
• Ethylene hexachloride
• Hexachloroethylene
• Ethane hexachloride
• Hexachlor-aethan
• Fron 110
• Rcra waste number U131
• Caswell No. 479
• NCI-C04604
• DTXSID7020689
• Hexachloraethan
• G30K3QQT4J
• EPA Pesticide Chemical Code 045201
• NSC-9224
• DTXCID90689
• CHEBI:39227
• NSC9224
• RefChem:145908
• 200-666-4
• C2Cl6
• NSC 9224
• MFCD00000799
• Ethane, 1,1,1,2,2,2-hexachloro-
• hexachloroethane (1-13c)
• Hexachlorethan
• Hexachlor-aethan [German]
• CCRIS 330
• HSDB 2033
• EINECS 200-666-4
• RCRA waste no. U131
• UNII-G30K3QQT4J
• BRN 1740341
• hexachloroethan
• hexachoroethane
• AI3-00633
• hexachloro ethane
• CCl3CCl3
• Cl3CCCl3
• WLN: GXGGXGGG
• Hexachloroethane, 99%
• R-110
• SCHEMBL23458
• HEXACHLOROETHANE [MI]
• 4-01-00-00148 (Beilstein Handbook Reference)
• HEXACHLOROETHANE [HSDB]
• HEXACHLOROETHANE [IARC]
• CHEMBL160929
• 1,1,2,2,2-Hexachloroethane
• HEXACHLOROETHANE [MART.]
• 1,1,1,2,2,2-Hexachloro-ethane
• Tox21_200724
• MSK001210
• SBB059978
• AKOS009158985
• MSK001210-100H
• NA 9037
• CAS-67-72-1
• MSK001210-1000H
• NCGC00091377-01
• NCGC00091377-02
• NCGC00258278-01
• Hexachloroethane 100 microg/mL in Methanol
• Hexachloroethane, technical, >=95% (AT)
• H0060
• NS00008134
• ST51046240
• EN300-57105
• C19248
• Hexachloroethane Solution in Hexane, 100ug/mL
• Hexachloroethane Solution in Hexane, 1000ug/mL
• InChI=1/C2Cl6/c3-1(4,5)2(6,7)
• Q415988
• Hexachloroethane, VETRANAL(TM), analytical standard
• (R)-cyano(3-phenoxyphenyl)methyl ester, (1S,3S)-rel-
• F8880-4299
• Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-,

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9834	98.34%
Caco-2	+	0.6028	60.28%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6563	65.63%
OATP2B1 inhibitior	-	0.8710	87.10%
OATP1B1 inhibitior	+	0.9807	98.07%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9321	93.21%
P-glycoprotein inhibitior	-	0.9838	98.38%
P-glycoprotein substrate	-	0.9972	99.72%
CYP3A4 substrate	-	0.7926	79.26%
CYP2C9 substrate	-	0.5120	51.20%
CYP2D6 substrate	-	0.7632	76.32%
CYP3A4 inhibition	-	0.9470	94.70%
CYP2C9 inhibition	-	0.8352	83.52%
CYP2C19 inhibition	-	0.7270	72.70%
CYP2D6 inhibition	-	0.9563	95.63%
CYP1A2 inhibition	-	0.6620	66.20%
CYP2C8 inhibition	-	0.9937	99.37%
CYP inhibitory promiscuity	-	0.8795	87.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7051	70.51%
Carcinogenicity (trinary)	Non-required	0.7004	70.04%
Eye corrosion	-	0.8185	81.85%
Eye irritation	+	0.9797	97.97%
Skin irritation	+	0.9362	93.62%
Skin corrosion	-	0.7335	73.35%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7880	78.80%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.9125	91.25%
skin sensitisation	+	0.9332	93.32%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.8098	80.98%
Acute Oral Toxicity (c)	III	0.7932	79.32%
Estrogen receptor binding	-	0.8298	82.98%
Androgen receptor binding	-	0.9380	93.80%
Thyroid receptor binding	-	0.8671	86.71%
Glucocorticoid receptor binding	-	0.8969	89.69%
Aromatase binding	-	0.8968	89.68%
PPAR gamma	-	0.8141	81.41%
Honey bee toxicity	+	0.7470	74.70%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.8000	80.00%
Fish aquatic toxicity	+	0.7144	71.44%

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

• Aegle marmelos

Cross-Links

• PubChem: 6214
• LOTUS: LTS0159338
• wikiData: Q415988