1,2-Dichloroethane

Details

• Internal ID: d273be76-2750-41ba-80b7-70694212c806
• Taxonomy: Organohalogen compounds > Organochlorides
• IUPAC Name: 1,2-dichloroethane
• SMILES (Canonical): C(CCl)Cl
• SMILES (Isomeric): C(CCl)Cl
• InChI: InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
• InChI Key: WSLDOOZREJYCGB-UHFFFAOYSA-N
• Popularity: 8,174 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂H₄Cl₂
• Molecular Weight: 98.96 g/mol
• Exact Mass: 97.9690055 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.46
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• Ethylene dichloride
• 107-06-2
• Ethylene chloride
• Ethane, 1,2-dichloro-
• Glycol dichloride
• Dichloroethylene
• Dutch liquid
• Ethane dichloride
• Aethylenchlorid
• Dichloro-1,2-ethane
• sym-Dichloroethane
• Dichloremulsion
• 1,2-Dichlorethane
• Brocide
• 1,2-Bichloroethane
• Dichlor-Mulsion
• Bichlorure D'ethylene
• Borer sol
• Di-chlor-mulsion
• 1,2-DCE
• Freon 150
• alpha,beta-Dichloroethane
• EDC (halocarbon)
• 1,2-Ethylene dichloride
• Destruxol borer-sol
• 2-Dichloroethane
• Ethyleendichloride
• 1,2-Dichlor-aethan [German]
• Cloruro di ethene
• Rcra waste number U077
• 1,2-Dicloroetano
• 1,2-Ethylidene dichloride
• Chlorure D'ethylene
• 1,2-Dichloorethaan
• DCE
• 1,2-Dichlor-aethan
• 1, 2-dichloroethane
• Caswell No. 440
• Aethylenchlorid [German]
• Aethylendichlorid
• s-Dichloroethane
• HCC 150
• ethylenedichloride
• NCI-C00511
• RY Dichloro-1,2-ethane
• Ethyleendichloride [Dutch]
• EDC
• Cloruro di ethene [Italian]
• ENT 1,656
• 1,2-Dichloorethaan [Dutch]
• 1,2-Dichloraethan
• 1,2-Dicloroetano [Italian]
• CCRIS 225
• Chlorure d'ethylene [French]
• HSDB 65
• 1,2 dichloroethane
• 1.2-dichloroethane
• .alpha.,.beta.-Dichloroethane
• Bichlorure d'ethylene [French]
• Dichlorure d'ethylene
• Dichloro-1,2-ethane [French]
• Ethylene dichloride [BSI:ISO]
• 1,2-Dichloro-Ethane
• Dichloroethane, 1,2-
• Dichlorure d'ethylene [ISO-French]
• EINECS 203-458-1
• MFCD00000963
• UN1184
• RCRA waste no. U077
• EPA Pesticide Chemical Code 042003
• AI3-01656
• 52399-93-6
• DTXSID6020438
• UNII-55163IJI47
• CHEBI:27789
• 55163IJI47
• EC 203-458-1
• 1,2-Dichloroethane, analytical standard
• ClCH2CH2Cl
• 1,2-Dichloroethane 100 microg/mL in Methanol
• ethylenechloride
• -Dichloroethane
• ethylendichloride
• alpha,Bet
• dichloro ethylene
• ethylene-chloride
• ethylene dichoride
• 1,2-DICHLOROETHANE, ACS
• 1,2dichlorethane
• 1,2dichloroethane
• ehtylene dichloride
• 1,2-Dikloretan
• 1,2 dichlorethane
• 1,2 dichoroethane
• 1,2-dichloroetane
• 1,2-dichloroethan
• 1,2-dichoroethane
• 1,2-dicloroethane
• 1,2-dichioroethane
• destruxol borer- sol
• 1,2-dichloroetharie
• 1 ,2-dichloroethane
• 1, 2 dichloroethane
• 1,2 -dichloroethane
• 1,2 dichloro ethane
• 1,2,-dichloroethane
• 1,2- dichloroethane
• 1,2-di-chloroethane
• 1,2-dichloro ethane
• 1.2-di-chloroethane
• Dichloro-1,2 thane
• CH2ClCH2Cl
• 1,2-ethylenedichloride
• ClCH2-CH2Cl
• dichloro-1, 2-ethane
• Dichloroethane (1,2)
• EDC (CHRIS Code)
• Etano, 1,2-dicloro-
• C1CH2CH2Cl
• ClCH2CH2C1
• EDC, JMAF
• Cl(CH2)2Cl
• 12-DICHLOROETHANE
• alpha, beta-dichloroethane
• bmse000568
• 1,2-dichloroethane (EDC)
• CHEMBL16370
• DTXCID40438
• 1,2-Dichloroethane ACS grade
• 1,2-Dichloroethane, for HPLC
• Ethylene dichloride, BSI, ISO
• ETHYLENE DICHLORIDE [MI]
• Dichloroethane Reagent Grade ACS
• ETHYLENE DICHLORIDE [FCC]
• ETHYLENE DICHLORIDE [ISO]
• 1,2-Dichloroethane, ACS reagent
• 1,2-Dichloroethane, HPLC Grade
• ETHYLENE DICHLORIDE [HSDB]
• ETHYLENE DICHLORIDE [INCI]
• 1,2-DICHLOROETHANE [IARC]
• AMY33455
• ETHYLENE DICHLORIDE [MART.]
• Tox21_202466
• 1,2-Dichloroethane, LR, >=99%
• ETHYLENE DICHLORIDE [WHO-DD]
• LS-425
• NA1184
• STL264187
• 1,2-DICHLOROETHANE [USP-RS]
• AKOS000120021
• 1,2-Dichloroethane, p.a., 99.5%
• DB03733
• UN 1184
• 1,2-Dichloroethane, AR, >=99.5%
• 1,2-dichloroethane; ethylene dichloride
• 1,2-Dichloroethane, anhydrous, 99.8%
• NCGC00091763-01
• NCGC00091763-02
• NCGC00091763-03
• NCGC00260015-01
• 1,2-dichloroethane (ethylene dichloride)
• CAS-107-06-2
• ethylene dichloride (1,2-dichloroethane)
• 1,2-Dichloroethane, for HPLC, 99.8%
• Ethylene dichloride (1,2-dichloro-ethane)
• Ethylene dichloride (1,2-Dichloroethane).
• Ethylene dichloride; (1,2-Dichloroethane)
• 1,2-Dichloroethane, ACS reagent, >=99%
• 1,2-Dichloroethane, ReagentPlus(R), 99%
• 1,2-Dichloroethane, for HPLC, >=99.8%
• 1,2-Dichloroethane, Spectrophotometric Grade
• 1,2-Dichloroethane; see Ethylene dichloride
• D0310
• D0364
• E0289
• FT-0626325
• FT-0771283
• R 150
• 1,2-Dichloroethane 10 microg/mL in Methanol
• EN300-19802
• InChI=1/C2H4Cl2/c3-1-2-4/h1-2H
• 1,2-Dichloroethane, ACS reagent, >=99.0%
• C06752
• 1,2-Dichloroethane 1000 microg/mL in Methanol
• 1,2-Dichloroethane, SAJ first grade, >=99.0%
• Ethylene dichloride [UN1184] [Flammable liquid]
• Q161480
• 1,2-Dichloroethane, JIS special grade, >=99.5%
• Ethylene dichloride [UN1184] [Flammable liquid]
• J-503815
• 1,2-Dichloroethane, anhydrous, ZerO2(TM), 99.8%
• 1,2-Dichloroethane, spectrophotometric grade, >=99%
• ETHAMBUTOL HYDROCHLORIDE IMPURITY D [EP IMPURITY]
• 1,2-Dichloroethane, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.5% (GC)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9750	97.50%
Caco-2	+	0.6468	64.68%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.9000	90.00%
Subcellular localzation	Mitochondria	0.4687	46.87%
OATP2B1 inhibitior	-	0.8723	87.23%
OATP1B1 inhibitior	+	0.9739	97.39%
OATP1B3 inhibitior	+	0.9544	95.44%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9402	94.02%
P-glycoprotein inhibitior	-	0.9843	98.43%
P-glycoprotein substrate	-	0.9953	99.53%
CYP3A4 substrate	-	0.7806	78.06%
CYP2C9 substrate	-	0.5120	51.20%
CYP2D6 substrate	-	0.7632	76.32%
CYP3A4 inhibition	-	0.9739	97.39%
CYP2C9 inhibition	-	0.8725	87.25%
CYP2C19 inhibition	-	0.8067	80.67%
CYP2D6 inhibition	-	0.9541	95.41%
CYP1A2 inhibition	-	0.7103	71.03%
CYP2C8 inhibition	-	0.9908	99.08%
CYP inhibitory promiscuity	-	0.8115	81.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5700	57.00%
Carcinogenicity (trinary)	Danger	0.5411	54.11%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9834	98.34%
Skin irritation	+	0.9076	90.76%
Skin corrosion	-	0.7112	71.12%
Ames mutagenesis	+	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7420	74.20%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.9625	96.25%
skin sensitisation	-	0.8596	85.96%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.7701	77.01%
Acute Oral Toxicity (c)	III	0.7089	70.89%
Estrogen receptor binding	-	0.8194	81.94%
Androgen receptor binding	-	0.9351	93.51%
Thyroid receptor binding	-	0.8359	83.59%
Glucocorticoid receptor binding	-	0.9118	91.18%
Aromatase binding	-	0.8852	88.52%
PPAR gamma	-	0.8283	82.83%
Honey bee toxicity	-	0.7100	71.00%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	-	0.6865	68.65%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	44668.4 nM	Potency	via CMAUP
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	15848.9 nM; 15848.9 nM	Potency; Potency	via CMAUP; via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
No predicted targets yet!

Plants that contains it

• Saussurea involucrata

Cross-Links

• PubChem: 11
• NPASS: NPC182606
• ChEMBL: CHEMBL16370