Standard Compound Records

Database Entry: cq_03932

2D-Structure

3D-Structure

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Basic Information

Name:Tetrachloroethene;Perchloroethylene;PCE
Synonyms:Tetrachloroethene;Perchloroethylene;PCE;1,1,2,2-Tetrachloroethene;1,1,2,2-Tetrachloroethylene;127-18-4;4-01-00-00715 (Beilstein Handbook Reference);AI3-01860;Ankilostin;Antisol 1;BRN 1361721;CCRIS 579;Carbon bichloride;Carbon dichloride;Caswell No. 827;Czterochloroetylen [Polish];Didakene;Dilatin PT;Dow-per;EINECS 204-825-9;ENT 1,860;EPA Pesticide Chemical Code 078501;Ethene, tetrachloro-;Ethylene tetrachloride;Ethylene, tetrachloro-;Fedal-UN;HSDB 124;NCI-C04580;NSC 9777;PERK;Perawin;Perc;Perchloorethyleen, per [Dutch];Perchlor;Perchloraethylen, per [German];Perchlorethylene;Perchlorethylene, per [French];Perclene;Perclene D;Percloroetilene [Italian];Percosolv;Percosolve;Perklone;Persec;RCRA waste no. U210;RCRA waste number U210;TETRACHLOROETHYLENE;Tetlen;Tetracap;Tetrachlooretheen [Dutch];Tetrachloraethen [German];Tetrachlorethylene;Tetrachloroethylene (IUPAC);Tetrachloroethylene [UN1897] [Poison];Tetracloroetene [Italian];Tetraguer;Tetraleno;Tetralex;Tetravec;Tetroguer;Tetropil;UN 1897;UN1897;1,1,2,2-tetrachloroethylene;1,1,2,2-tetrachloroethene
Molecular Weight:165.8334
Formula:C2Cl4
CAS:127-18-4
Isomeric SMILES:C(=C(Cl)Cl)(Cl)Cl
Canonical SMILES:C(=C(Cl)Cl)(Cl)Cl
InChI:InChI=1/C2Cl4/c3-1(4)2(5)6
Experimental Water Solubility:206 mg/L [HORVATH,AL ET AL. (1999)]
Predicted Water Solubility:0.33 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.40 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.13 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06789
PubChem SID:173441
PubChem CID:31373
ChemIDplus:000127184
CHEBI:17300
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0004|
BMRB ID:|tetrachloroethylene|

NMR related

MMCD Experimental_NMR: expnmr_00651 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1Cl11533N_AN_AN_AN_A
2C4521,6,211117.5N_AN_A121.4
3C4625,3,421117.5N_AN_A121.4
4Cl31653N_AN_AN_AN_A
5Cl41663N_AN_AN_AN_A
6Cl21543N_AN_AN_AN_A

Mass Spectra related

C12N14 Mass data:163.87541084
C13N14 Mass data:165.882120516
C12N15 Mass data:163.87541084
C13N15 Mass data:165.882120516

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 5 D6
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: