Standard Compound Records

Database Entry: cq_03933

2D-Structure

3D-Structure

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Basic Information

Name:Trichloroethene;Trichloroethylene;TCE
Synonyms:Trichloroethene;Trichloroethylene;TCE;1,1,2-Trichloroethylene;1,1-Dichloro-2-chloroethylene;1,2,2-Trichloroethylene;1-Chloro-2,2-dichloroethylene;4-01-00-00712 (Beilstein Handbook Reference);52037-46-4;79-01-6;AI3-00052;Acetylene trichloride;Algylen;Anamenth;BRN 1736782;Benzinol;Blacosolv;Blancosolv;CCRIS 603;Caswell No. 876;Cecolene;Chlorilen;Chlorylea, Chorylen, CirCosolv, Crawhaspol, Dow-Tri, Dukeron, Per-A-Clor, Triad, Trial, TRI-Plus M, Vitran;Chlorylen;Circosolv;Crawhaspol;Densinfluat;Dow-tri;Dukeron;EINECS 201-167-4;EPA Pesticide Chemical Code 081202;Ethene, trichloro-;Ethinyl trichloride;Ethylene trichloride;Ethylene, trichloro-;F 1120;Fleck-flip;Flock FLIP;Fluate;Germalgene;HSDB 133;Lanadin;Lethurin;NCI-C04546;NSC 389;Narcogen;Narkosoid;Nialk;Perm-A-chlor;Petzinol;Philex;R 1120;RCRA waste no. U228;RCRA waste number U228;TCE (chlorohydrocarbon);TRICHLOROETHYLENE;Threthylen;Threthylene;Trethylene;Tri;Tri-clene;Tri-plus;Tri-plus M;Trial;Triasol;Trichlooretheen [Dutch];Trichloorethyleen, tri [Dutch];Trichloraethen [German];Trichloraethylen, tri [German];Trichloraethylenum;Trichloran;Trichloren;Trichlorethylene;Trichlorethylene, tri [French];Trichlorethylenum;Trichloroethylene (IUPAC);Trichloroethylene [INN];Trichloroethylene [UN1710] [Poison];Trichloroethylenum [INN-Latin];Tricloretene [Italian];Tricloroetilene [DCIT];Tricloroetilene [Italian];Tricloroetileno [INN-Spanish];Trielene;Trielin;Trielina [Italian];Trieline;Triklone N;Trilen;Trilene;Trilene TE-141;Trimar;UN 1710;UN1710;Vestrol;Vitran;Westrosol;1,1,2-trichloroethylene;1,1,2-trichloroethene;triciene
Molecular Weight:131.38834
Formula:C2HCl3
CAS:52037-46-4;79-01-6
Isomeric SMILES:C(=C(Cl)Cl)Cl
Canonical SMILES:C(=C(Cl)Cl)Cl
InChI:InChI=1/C2HCl3/c3-1-2(4)5/h1H
Experimental Water Solubility:1280 mg/L [HORVATH,AL ET AL. (1999)]
Predicted Water Solubility:1.94 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.42 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.45 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06790
PubChem SID:149541
PubChem CID:6575
ChemIDplus:000079016
CHEBI:16602
HMDB:
PDB Component ID:
MetaCyc ID:|TRICHLOROETHENE|
UM-BBD ID:|c0009|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1Cl33644N_AN_AN_AN_A
2C4653,5,422125.0N_AN_A125.4
3C3546,2,111117.5N_AN_A116.8
4Cl22533N_AN_AN_AN_A
5Cl43654N_AN_AN_AN_A
6H115N_AN_A6.64N_AN_AN_A

Mass Spectra related

C12N14 Mass data:129.914383162
C13N14 Mass data:131.921092838
C12N15 Mass data:129.914383162
C13N15 Mass data:131.921092838

Miscellanea

Order_Status:DONE
Organism:map; abo; aci; ade; aeh; aha; ama; ana; atc; ath; atu; ava; azo; bba; bbr; bca; bcl; bhe; bja; bma; bmb; bme; bmf; bms; bpa; bpe; bpm; bps; bqu; bta; bte; btl; bur; bxe; cal; ccr; cel; cgb; cme; cne; cps; cvi; cya; cyb; daga; dame; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dre; dsba; dsmi; dspd; dtni; dyli; eath; eba; ebna; eca; ecc; ece; eci; ecj; ecn; eco; ecp; ecs; ecsi; ecsv; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emte; emtr; epba; eppa; epta; erg; eru; erw; esbi; esja; esof; espu; estu; etae; evvi; ezma; gbe; gox; gvi; hch; hin; hit; hne; hsa; ilo; ko; lic; lil; lpf; lpn; lpp; mag; mca; mes; mlo; mmu; msu; mxa; net; nmu; noc; nwi; oih; osa; pae; par; pat; pen; pfa; pfl; pfo; pha; plu; pma; pmi; pmm; pmn; pmt; pol; ppr; ppu; psb; psp; pst; ptr; pub; rbe; rco; rde; reh; ret; reu; rfe; rfr; rle; rme; rno; rpa; rpb; rpc; rpr; rru; rso; rsp; rty; saa; sar; sas; sbo; sdy; sec; sfl; sfx; she; shm; sil; sme; son; spa; spb; sph; spi; spj; spk; spt; spz; ssc; ssn; stm; stt; sty; syc; syd; sye; syf; syg; syn; syw; tcx; tel; ter; vch; vfi; vvy; wbm; wol; xac; xcb; xcc; xcv; xfa; xft; xla; xoo; xtr; ypa; ype; ypk; ypm; ypn; yps; zmo; deth61435; meta; aav; acb; afm; ajs; amt; ani; aor; apl; bam; bay; bbk; bbt; bch; bcn; bml; bmn; bmv; bpd; bpl; bra; cfa; csa; dno; dpkn; ech; ecv; eli; gga; har; jan; mfa; mmr; mms; mpt; nar; nha; ots; pau; pcr; pic; pmb; pmc; pme; pmf; pmg; pna; rpd; rpe; rxy; sde; sdn; sen; sfr; sfv; shn; sit; spu; syr; syx; tet; vok; xom; ypi
Location:Fridge C UW Box 5 D5
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: