Standard Compound Records

Database Entry: cq_03898

2D-Structure

3D-Structure

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Basic Information

Name:1,2-Dichloroethane;Ethylene dichloride;Glycol dichloride;Dutch liquid
Synonyms:1,2-Dichloroethane;Ethylene dichloride;Glycol dichloride;Dutch liquid;1,2-Bichloroethane;1,2-DICHLOROETHANE;1,2-Dichloorethaan [Dutch];1,2-Dichlor-aethan [German];1,2-Dichlorethane;1,2-Dicloroetano [Italian];1,2-Ethylene dichloride;1,2-Ethylidene dichloride;107-06-2;52399-93-6;AI3-01656;Aethylenchlorid [German];Bichlorure d'ethylene [French];Borer sol;Brocide;CCRIS 225;Caswell No. 440;Chlorure d'ethylene [French];Cloruro di ethene [Italian];DCE;Destruxol borer-sol;Di-chlor-mulsion;Dichlor-Mulsion;Dichloremulsion;Dichloro-1,2-ethane [French];Dichloroethylene;Dichlorure d'ethylene [ISO-French];Dutch oil;EDC;EDC (halocarbon);EINECS 203-458-1;ENT 1,656;EPA Pesticide Chemical Code 042003;Ethane dichloride;Ethane, 1,2-dichloro-;Ethyleendichloride [Dutch];Ethylene chloride;Ethylene dichloride [BSI:ISO];Ethylene dichloride [UN1184] [Flammable liquid];Freon 150;HCC 150;HSDB 65;NCI-C00511;RCRA waste no. U077;RCRA waste number U077;RY Dichloro-1,2-ethane;UN1184;alpha,beta-Dichloroethane;sym-Dichloroethane;1,2-dichloroethane
Molecular Weight:98.95916
Formula:C2H4Cl2
CAS:107-06-2;52399-93-6
Isomeric SMILES:C(CCl)Cl
Canonical SMILES:C(CCl)Cl
InChI:InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2
Experimental Water Solubility:8600 mg/L [HORVATH,AL ET AL. (1999)]
Predicted Water Solubility:5.96 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.48 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.48 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06752
PubChem SID:150950
PubChem CID:11
ChemIDplus:000107062
CHEBI:27789
HMDB:
PDB Component ID:|DCE|
MetaCyc ID:|12-DICHLOROETHANE|
UM-BBD ID:|c0001|
BMRB ID:|1_2_dichloroethane|

NMR related

MMCD Experimental_NMR: expnmr_00591 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1Cl52733N_AN_AN_AN_A
2C2735,8,1,21145.0N_AN_A43.9
3C2837,6,3,42145.0N_AN_A43.9
4Cl62843N_AN_AN_AN_A
5H117N_AN_A3.66N_AN_A3.7
6H217N_AN_A3.66N_AN_A3.7
7H318N_AN_A3.66N_AN_A3.7
8H418N_AN_A3.66N_AN_A3.7

Mass Spectra related

C12N14 Mass data:97.9690055484
C13N14 Mass data:99.975715224
C12N15 Mass data:97.9690055484
C13N15 Mass data:99.975715224

Miscellanea

Order_Status:DONE
Organism:atc; atu; ava; bja; bur; ccr; cps; daga; dcin; dkwa; egma; egra; ehvu; eosa; eppa; esbi; estu; evvi; map; mbo; mlo; mpa; mtc; mtu; nfa; ppr; rba; sma; son; xac; xcb; xcc; xoo; abo; azo; dmgr; ecsv; espu; hch; hne; ko; mav; msm; pat; ret; rha; syf; xcv; anae240017; asp76114; avar240292; babo262698; bbro518; bjap224911; bmal243160; bmel359391; bpar519; bper520; bpse28450; bsui204722; caulo; cpel335992; ctet212717; cvio243365; ecol83334-1; frant; hmar272569; lint189518; lpla220668; mlot381; mtbcdc; nfar247156; nsp103690; paer287; ppro298386; psp117; reut264198; save227882; scoe1902; selo1140; smel382; spom246200; ssol2287; tthe300852; xaxo190486; xcam314565; xfas183190; bbt; bra; mbb; mgi; sdn; sen; sfr; shn; sru; xom
Location:Fridge C UW Box 5 B1
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd
Similar Structure:
Comments: