(E)-1,3-Dichloropropene

Details

• Internal ID: f99fb6c2-aa18-4f25-a884-80e339f98953
• Taxonomy: Organohalogen compounds > Vinyl halides > Vinyl chlorides
• IUPAC Name: (E)-1,3-dichloroprop-1-ene
• InChI: InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+
• InChI Key: UOORRWUZONOOLO-OWOJBTEDSA-N
• Popularity: 718 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₄Cl₂
• Molecular Weight: 110.97 g/mol
• Exact Mass: 109.9690055 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.98
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 10061-02-6
• (E)-1,3-Dichloropropene
• (E)-1,3-Dichloro-1-propene
• trans-1,3-Dichloro-1-propene
• Telone II
• 1-Propene, 1,3-dichloro-, (1E)-
• (E)-1,3-dichloroprop-1-ene
• trans-1,3-Dichloropropylene
• trans-Telone
• (1E)-1,3-dichloroprop-1-ene
• trans-3-Chloroallyl chloride
• D-D 92
• 1,3-Dichloroprop-1-ene
• 1,3-Dichloropropene, trans-
• 1-Propene, 1,3-dichloro-, (E)-
• Dichloro-1,3 propene
• E-1,3-Dichloropropene
• (1E)-1,3-dichloro-1-propene
• 1,3-Dichloropropene [BSI:ISO]
• 1,3-Dichloropropene, cis + trans
• chloroallylchloride
• Propene, 1,3-dichloro-, (E)-
• NSC 6202
• Dichloro-1,3 propene [ISO-French]
• 3-dichloropropylene
• 1,3-Dichloropropene (technical grade)
• 1,3-D, Dorlone
• Telone 2000
• alpha-chloroallylchloride
• chloroorpropenyl chloride
• gamma-chloroallylchloride
• 1,3-D
• MFCD00000985
• 21UG87ODPI
• CHEBI:18624
• 1, 3-Dichloropropene
• Tri-Form
• CCRIS 955
• sJPDADFHRUf`d`
• HSDB 1109
• HSDB 1504
• .gamma.-Chloroallyl chloride
• alpha-Chloroallyl chloride
• EINECS 208-826-5
• Telone II, technical grade (without epichlorohydrin)
• Propylene, 1,3-dichloro-, (trans)
• Telone II, technical grade (with 1% epichlorohydrin)
• RCRA waste no. U084
• UNII-21UG87ODPI
• BRN 1719556
• BRN 1719558
• .alpha.,.gamma.-Dichloropropylene
• Dedisol
• Sepisol
• Anema
• Dedisol C
• Telone EC
• D-D92
• Telone (van)
• UNII-9H780918D0
• 1,3-Dichlopropene
• 1,3-Dichlorpropene
• Dichloropropene, 1,3- (Telone II)
• a,?-Dichloropropylene
• 5427-56-5
• 1,3-DICHLOROPROPENE (TELONE II)
• 1,3-Dichloropropene,c&t
• trans 1,3-dichloropropene
• 1,3-1,3-Dichloropropene
• (1E)-1,3-dichloropropene
• (alpha)-chloroallyl chloride
• (gamma)-chloroallyl chloride
• SCHEMBL33876
• BIDD:ER0524
• 1,3-Dichloro-1-propene,c&t
• (alpha,gamma)-dichloropropylene
• 3-D, DCP
• CHEMBL155926
• SCHEMBL9643556
• DTXSID2042480
• trans-1,3-dichloro-prop-1-ene
• (beta)-epidichlorohydrin cis-trans
• D-D95
• Tox21_200235
• c0611
• MSK000019
• AKOS000120933
• 1,3-DICHLOROPROPENE, (1E)-
• FD31019
• FD34262
• 1,3-Dichloro propylene(trans-: cis-)
• MSK000019-1000M
• NCGC00091495-01
• NCGC00091495-02
• NCGC00257789-01
• AS-13194
• CAS-542-75-6
• 1,3-Dichloro-1-propene (ACD/Name 4.0)
• 1,3-DICHLOROPROPENE (E)-FORM [MI]
• 1,3-Dichloropropene, 90%, technical grade
• D2346
• NS00077749
• S0639
• EN300-20393
• A11332
• C06609
• C18627
• trans-1,3-Dichloropropene, analytical standard
• Q161507
• 1,3-Dichloropropene, cis + trans, analytical standard
• 1,3-Dichloropropene, PESTANAL(R), analytical standard
• InChI=1/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1
• trans-1,3-Dichloropropene Solution in Methanol, 1000ug/mL
• trans-1,3-Dichloropropene, vial of 1 g, analytical standard

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.6785	67.85%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.4212	42.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9421	94.21%
OATP1B3 inhibitior	+	0.9545	95.45%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9108	91.08%
P-glycoprotein inhibitior	-	0.9817	98.17%
P-glycoprotein substrate	-	0.9930	99.30%
CYP3A4 substrate	-	0.7680	76.80%
CYP2C9 substrate	-	0.5681	56.81%
CYP2D6 substrate	-	0.7846	78.46%
CYP3A4 inhibition	-	0.9443	94.43%
CYP2C9 inhibition	-	0.8355	83.55%
CYP2C19 inhibition	-	0.7165	71.65%
CYP2D6 inhibition	-	0.9471	94.71%
CYP1A2 inhibition	-	0.5654	56.54%
CYP2C8 inhibition	-	0.9534	95.34%
CYP inhibitory promiscuity	-	0.7278	72.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7471	74.71%
Carcinogenicity (trinary)	Warning	0.4125	41.25%
Eye corrosion	+	0.9966	99.66%
Eye irritation	+	0.9882	98.82%
Skin irritation	+	0.9511	95.11%
Skin corrosion	+	0.9909	99.09%
Ames mutagenesis	+	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7767	77.67%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.6906	69.06%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.7839	78.39%
Acute Oral Toxicity (c)	II	0.7726	77.26%
Estrogen receptor binding	-	0.9479	94.79%
Androgen receptor binding	-	0.9594	95.94%
Thyroid receptor binding	-	0.8644	86.44%
Glucocorticoid receptor binding	-	0.8968	89.68%
Aromatase binding	-	0.8953	89.53%
PPAR gamma	-	0.8052	80.52%
Honey bee toxicity	-	0.7474	74.74%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.7622	76.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.04%	89.34%

Plants that contains it

• Anemarrhena asphodeloides

Cross-Links

• PubChem: 24726
• NPASS: NPC223400