Tetrachloroethylene

Details

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Internal ID 99bd7dd3-07e6-47ff-b11d-59744c36657e
Taxonomy Organohalogen compounds > Vinyl halides > Vinyl chlorides
IUPAC Name 1,1,2,2-tetrachloroethene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C2Cl4/c3-1(4)2(5)6
InChI Key CYTYCFOTNPOANT-UHFFFAOYSA-N
Popularity 8,542 references in papers

Physical and Chemical Properties

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Molecular Formula C2Cl4
Molecular Weight 165.80 g/mol
Exact Mass 165.872461 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.07
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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Tetrachloroethene
127-18-4
Perchloroethylene
Tetrachlorethylene
Perc
Perchlorethylene
Ethene, tetrachloro-
Ethylene tetrachloride
1,1,2,2-Tetrachloroethylene
Ankilostin
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Tetrachloroethylene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9910 99.10%
Caco-2 + 0.7405 74.05%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Lysosomes 0.4668 46.68%
OATP2B1 inhibitior - 0.8723 87.23%
OATP1B1 inhibitior + 0.9775 97.75%
OATP1B3 inhibitior + 0.9555 95.55%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9222 92.22%
P-glycoprotein inhibitior - 0.9850 98.50%
P-glycoprotein substrate - 0.9976 99.76%
CYP3A4 substrate - 0.7908 79.08%
CYP2C9 substrate - 0.7594 75.94%
CYP2D6 substrate - 0.7902 79.02%
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 - 0.9907 99.07%
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 + 0.9926 99.26%
Skin irritation + 0.8698 86.98%
Skin corrosion + 0.8485 84.85%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7245 72.45%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.9750 97.50%
skin sensitisation + 0.7322 73.22%
Respiratory toxicity - 0.9222 92.22%
Reproductive toxicity - 0.8556 85.56%
Mitochondrial toxicity - 0.9250 92.50%
Nephrotoxicity + 0.7271 72.71%
Acute Oral Toxicity (c) III 0.6495 64.95%
Estrogen receptor binding - 0.7682 76.82%
Androgen receptor binding - 0.9615 96.15%
Thyroid receptor binding - 0.7628 76.28%
Glucocorticoid receptor binding - 0.7862 78.62%
Aromatase binding - 0.8553 85.53%
PPAR gamma - 0.7903 79.03%
Honey bee toxicity - 0.7475 74.75%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.8700 87.00%
Fish aquatic toxicity + 0.9060 90.60%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Gossypium hirsutum

Cross-Links

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PubChem 31373
LOTUS LTS0232632
wikiData Q410772