1,2-dichloroprop-1-ene (CED0145946)

Record Information

Version

1.0

Creation Date

2016-10-28 19:02:48 UTC

Update Date

2026-08-22 12:47:20 UTC

SynCED ID

CED0145946

Secondary Accession Numbers

CHEM046156

Identification

Common Name

1,2-dichloroprop-1-ene

Class

Small Molecule

Description

1,2-dichloroprop-1-ene is an organic compound with the chemical formula C3H4Cl2 and an average molecular weight of 110.97 g/mol. 1,2-dichloroprop-1-ene belongs to the vinyl chlorides, a subclass of vinyl halides within the organic compounds. This substance has been identified in or released from three recorded sources, specifically electrical and electronic equipment, including electrodes, fixed capacitors and their manufacture, as well as conductors or conductive bodies characterized by the conductive materials.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃H₄Cl₂

Average Molecular Mass

110.970 g/mol

Monoisotopic Mass

109.969 g/mol

CAS Registry Number

563-54-2

IUPAC Name

1,2-dichloroprop-1-ene

Traditional Name

1,2-dichloropropene

SMILES

CC(Cl)=CCl

InChI Identifier

InChI=1S/C3H4Cl2/c1-3(5)2-4/h2H,1H3

InChI Key

PPKPKFIWDXDAGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Vinyl halides

Sub Class

Vinyl chlorides

Direct Parent

Vinyl chlorides

Alternative Parents

Substituents

Chloroalkene
Haloalkene
Vinyl chloride
Hydrocarbon derivative
Organochloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.58 g/L	ALOGPS
logP	2.1	ALOGPS
logP	1.81	ChemAxon
logS	-1.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	25.4 m³·mol⁻¹	ChemAxon
Polarizability	9.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-1900000000-f66b1e45d766b8695870	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-1900000000-f797158c2b7ba4580792	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0596-9000000000-e37c62ffc9bf7c1424e7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-1caa95a5e567efc31566	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-1900000000-cdfc0b9ced4a636fcbae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05fr-9500000000-8d5e3d46f8d13aeabcab	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
257.0 Log mg/kg [140:460]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	Not Available
CEDs000070	Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.	Automotive & urban infrastructure	Not Available
CEDs000181	Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.	Marine, shipping & aquaculture	Not Available
CEDs000182	Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.	Marine, shipping & aquaculture	Not Available
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	Not Available
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	Not Available
CEDs000521	Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.	Electrical & Electronic Equipment	Not Available
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	Not Available
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	Not Available
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	Not Available
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	Not Available
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	Not Available
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Lignostilbene alpha, beta-dioxygenase	O87171	Sphingomonas paucimobilis	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.133 Low confidence Statistical Significance 0.0823 Supporting Reference Compounds 1 E-value 640.543
Click to view 3D structure	CD81 antigen	P60033	Humans	Predicted (SEA)	Prediction Confidence Score 0.132 Applicability Domain 0.132 Low confidence Statistical Significance 0.012 Supporting Reference Compounds 1 E-value 93.1077
Click to view 3D structure	Squalene epoxidase	A7L861	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.123 Applicability Domain 0.138 Low confidence Statistical Significance 0.0033 Supporting Reference Compounds 2 E-value 25.8459
Click to view 3D structure	Protein-S-isoprenylcysteine O-methyltransferase	P32584	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.114 Applicability Domain 0.114 Low confidence Statistical Significance 0.0177 Supporting Reference Compounds 1 E-value 137.637
Click to view 3D structure	Retinoic acid receptor gamma	P13631	Humans	Predicted (SEA)	Prediction Confidence Score 0.113 Applicability Domain 0.122 Low confidence Statistical Significance 0.9726 Supporting Reference Compounds 52 E-value 7571.3
Click to view 3D structure	Retinoic acid receptor beta	P10826	Humans	Predicted (SEA)	Prediction Confidence Score 0.113 Applicability Domain 0.122 Low confidence Statistical Significance 0.9659 Supporting Reference Compounds 47 E-value 7519.38
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.112 Applicability Domain 0.118 Low confidence Statistical Significance 0.9996 Supporting Reference Compounds 385 E-value 7781.81
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	Prediction Confidence Score 0.111 Applicability Domain 0.122 Low confidence Statistical Significance 0.9894 Supporting Reference Compounds 82 E-value 7702.64
Click to view 3D structure	3-oxoacyl-[acyl-carrier-protein] synthase 2	P9WQD7	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.111 Applicability Domain 0.111 Low confidence Statistical Significance 0.0353 Supporting Reference Compounds 1 E-value 275.041
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.111 Applicability Domain 0.118 Low confidence Statistical Significance 0.9997 Supporting Reference Compounds 373 E-value 7782.59
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.111 Applicability Domain 0.118 Low confidence Statistical Significance 0.9995 Supporting Reference Compounds 297 E-value 7781.19
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.111 Applicability Domain 0.121 Low confidence Statistical Significance 0.9927 Supporting Reference Compounds 56 E-value 7728.33
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.11 Applicability Domain 0.121 Low confidence Statistical Significance 0.998 Supporting Reference Compounds 104 E-value 7769.59
Click to view 3D structure	Retinoic acid receptor alpha	P10276	Humans	Predicted (SEA)	Prediction Confidence Score 0.11 Applicability Domain 0.122 Low confidence Statistical Significance 0.9858 Supporting Reference Compounds 53 E-value 7674.45
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.109 Applicability Domain 0.133 Low confidence Statistical Significance 0.9985 Supporting Reference Compounds 201 E-value 7773.32
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.108 Applicability Domain 0.118 Low confidence Statistical Significance 0.9969 Supporting Reference Compounds 98 E-value 7760.63
Click to view 3D structure	Protein-S-isoprenylcysteine O-methyltransferase	Q9WVM4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.108 Applicability Domain 0.125 Low confidence Statistical Significance 0.0914 Supporting Reference Compounds 2 E-value 711.931
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	Prediction Confidence Score 0.108 Applicability Domain 0.115 Low confidence Statistical Significance 0.0745 Supporting Reference Compounds 2 E-value 580.132
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.107 Applicability Domain 0.118 Low confidence Statistical Significance 0.9983 Supporting Reference Compounds 109 E-value 7771.45
Click to view 3D structure	Retinoic acid receptor RXR-gamma	P48443	Humans	Predicted (SEA)	Prediction Confidence Score 0.106 Applicability Domain 0.122 Low confidence Statistical Significance 0.9666 Supporting Reference Compounds 31 E-value 7524.59
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08485	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.105 Applicability Domain 0.118 Low confidence Statistical Significance 0.9956 Supporting Reference Compounds 38 E-value 7750.51
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.105 Applicability Domain 0.118 Low confidence Statistical Significance 0.9997 Supporting Reference Compounds 310 E-value 7782.28
Click to view 3D structure	Dihydropyrimidine dehydrogenase [NADP(+)]	Q12882	Humans	Predicted (SEA)	Prediction Confidence Score 0.103 Applicability Domain 0.103 Low confidence Statistical Significance 0.1326 Supporting Reference Compounds 1 E-value 1032.59
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.103 Applicability Domain 0.122 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 1538 E-value 7783.83
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.103 Applicability Domain 0.133 Low confidence Statistical Significance 0.9986 Supporting Reference Compounds 136 E-value 7774.02