1,2,3-Trichloropropane (CED0012935)

Record Information

Version

1.0

Creation Date

2014-09-17 20:01:53 UTC

Update Date

2026-08-22 12:59:07 UTC

SynCED ID

CED0012935

Secondary Accession Numbers

CHEM003901
T3D4945

Identification

Common Name

1,2,3-Trichloropropane

Class

Small Molecule

Description

1,2,3-Trichloropropane (C3H5Cl3) is an exogenous organic compound with an average molecular weight of 147.43 g/mol. It exists as a solid at room temperature. 1,2,3-Trichloropropane belongs to the organochlorides, a class of organohalogen compounds within the organic compounds. The compound is utilized as an industrial solvent (PMC6696075 ). It has been identified in 28 recorded sources, including aquatic systems and sediments such as groundwater, surface water, freshwater, and seawater. It is found in drinking water and water supply sources, including tap, bottled, and desalinated water. Additionally, it is present in wastewater, sanitation and biosolids, including industrial wastewater, mine wastewater, and wastewater treatment effluent. Other sources include food, food processing and cookware—specifically food preservation, processing meats, fermentation processes for beer, and food contact materials—as well as appliances, HVAC and refrigerants like water heaters and water coolers. It is also associated with electrical and electronic equipment, including electrodes, fixed capacitors and their manufacture, hybrid capacitors, and conductors or conductive bodies characterized by the conductive materials. Exposure to 1,2,3-Trichloropropane occurs through inhalation, oral, and touch routes. In terms of health effects, the compound is associated with an increase in cancer (PMC7610456 ). Regarding its presence in plastics, results are inconclusive in superabsorbent polymer.

Contaminant Type

Industrial/Workplace Toxin
Organic Compound
Organochloride
PMT
Solvent
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
123-Trichloropropane	ChEMBL
123-trichloro-Propane	ChEMBL
Trichlorohydrin	MeSH

Chemical Formula

C₃H₅Cl₃

Average Molecular Mass

147.431 g/mol

Monoisotopic Mass

145.946 g/mol

CAS Registry Number

96-18-4

IUPAC Name

1,2,3-trichloropropane

Traditional Name

1,2,3-trichloropropane

SMILES

ClCC(Cl)CCl

InChI Identifier

InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2

InChI Key

CFXQEHVMCRXUSD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Organochlorides

Sub Class

Not Available

Direct Parent

Organochlorides

Alternative Parents

Substituents

Hydrocarbon derivative
Organochloride
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organochlorine compound (CHEBI:34036 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

mutagen (PMC4040276 )?A chemical substance that alters the genetic material of an organism, and increases the frequency of mutations above the naturally-occuring rate
carcinogenic agent (PMC3080955 , PMC4040276 )?A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	1.03 g/L	ALOGPS
logP	2.29	ALOGPS
logP	2.22	ChemAxon
logS	-2.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	29.67 m³·mol⁻¹	ChemAxon
Polarizability	12.37 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 GC-MS	Predicted GC-MS Spectrum	splash10-03di-9700000000-b77c5037f9f7f4804953	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-b0a05fe5017c63fce00d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-e3c9115e5eb4ae7b117d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03fr-9300000000-4d81c3fdf74bf43c5f30	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-7b7c8ddae728e726e5fe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-1900000000-c81b91fcfcb784701fb9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2900000000-99a215a4e6690a81a8b8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-b23e1bdd4be1bcae3dc7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-b23e1bdd4be1bcae3dc7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-9300000000-391eb08e52d4c27ad22b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-c01b7e25e8f61c2f6f9e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9000000000-c2fa753da65a4bac80a1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9000000000-c2fa753da65a4bac80a1	Not Available	View Spectrum
MS	MS Spectrum	splash10-01t9-9100000000-9908277a24991227f38e	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
258.0 Log mg/kg [140:460]	Rat	LD50	oral	predicted	Not Available	Not Available
200.0 mg/kg-day	Mouse	NOEL	injection	experimental	Not Available	ECOTOX - EPA ORD
37.0 mg/kg-day	Rat	LOEL	injection	experimental	Not Available	ECOTOX - EPA ORD
200.0 mg/kg-day	Mouse	NOEL	injection	experimental	Not Available	ECOTOX - EPA ORD
37.0 mg/kg-day	Rat	NOEL	injection	experimental	Not Available	ECOTOX - EPA ORD
60.0 mg/kg-day	Rat	LOEL	oral	experimental	Not Available	ECOTOX - EPA ORD

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

2A, probably carcinogenic to humans. (1)

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference
cancer	Associated With?	increase	Cancer is a group of diseases involving abnormal cell growth with the potential to invade or spread to other parts of the body. Possible signs and symptoms include a lump, abnormal bleeding, prolonged cough, unexplained weight loss, and a change in bowel movements. There are over 100 types of cancers affect humans. The risk of developing certain cancers can be reduced by not smoking, maintaining a healthy weight, not drinking too much alcohol, eating plenty of vegetables, fruits and whole grains, vaccination against certain infectious diseases, not eating too much processed and red meat and avoiding too much sunlight exposure. Cancer is often treated with some combination of radiation therapy, surgery, chemotherapy and targeted therapy. The majority of cancers, some 90–95% of cases, are due to genetic mutations from environmental and lifestyle factors. The remaining 5–10% are due to inherited genetics.	PMC7610456

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000003	Irrigation water?Irrigation water can serve as a vector for synthetic chemical contamination due to its potential exposure to agricultural inputs such as fertilizers, pesticides, and herbicides.	Agriculture & land management	Not Available
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000013	Soil?Soil serves as a critical medium for plant growth and sustains various ecological functions; however, it can become a reservoir for synthetic chemical contamination.	Agriculture & land management	PMC3414701
CEDs000027	Water Coolers?Water coolers can be a source of synthetic chemical contamination due to various materials used in their construction and operation.	Appliances, HVAC & refrigerants	Not Available
CEDs000043	Water heaters?Water heaters can be a source of synthetic chemical contamination primarily through the materials and coatings used in their construction.	Appliances, HVAC & refrigerants	Not Available
CEDs000050	Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.	Aquatic systems & sediments	PMC10316377 , PMC3414701
CEDs000051	Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.	Aquatic systems & sediments	Not Available
CEDs000052	Seawater?Seawater can serve as a significant reservoir for synthetic chemical contamination due to various industrial activities, including shipping, oil drilling, and coastal manufacturing.	Aquatic systems & sediments	Not Available
CEDs000053	Freshwater?Freshwater bodies, including rivers, lakes, and reservoirs, can serve as significant sources of synthetic chemical contamination due to various anthropogenic activities.	Aquatic systems & sediments	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
CEDs000088	Waterproofing sprays?Waterproofing sprays are synthetic chemical formulations designed to create a protective barrier against moisture on various surfaces, including fabrics, wood, and masonry.	Building & Construction	Not Available
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	PMC7610456 , PMC3080955
CEDs000116	Tap water?Tap water can be a potential source of synthetic chemical contamination due to various industrial processes and agricultural runoff.	Drinking water & water supply	Not Available
CEDs000117	Bottled water?Bottled water, while perceived as a safe and convenient alternative to tap water, can be a source of synthetic chemical contamination.	Drinking water & water supply	Not Available
CEDs000118	Desalinated water?Desalinated water, produced through processes such as reverse osmosis or distillation, is increasingly utilized to meet freshwater demands in various regions.	Drinking water & water supply	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
CEDs000468	Industrial wastewater?Industrial wastewater is a byproduct generated during various manufacturing and processing activities, which often contains a complex mixture of organic and inorganic synthetic chemicals.	Wastewater, sanitation & biosolids	Not Available
CEDs000470	Wastewater treatment effluent?Wastewater treatment effluent is the liquid byproduct discharged from the treatment processes designed to remove contaminants from wastewater.	Wastewater, sanitation & biosolids	Not Available
CEDs000475	Mine wastewater?Mine wastewater refers to the liquid waste generated during the extraction and processing of minerals.	Wastewater, sanitation & biosolids	Not Available
CEDs000477	Wastewater, unspecified?Wastewater refers to water that has been adversely affected in quality by anthropogenic influence, typically through domestic, industrial, or agricultural activities.	Wastewater, sanitation & biosolids	Not Available
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	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	PubChem
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	PubChem
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	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000544	Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.	Food, food processing & cookware	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000552	Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.	Food, food processing & cookware	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
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	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000630	Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.	Recreation & sports surfaces	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000652	Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.	Textiles, leather & furnishings	PubChem
CEDs000657	Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.	Textiles, leather & furnishings	PubChem
CEDs000659	Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
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	PubChem
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	PubChem
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	PubChem
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	PubChem
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	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs02268	Water Samples	Aquatic systems & sediments	PMC5750672

Pathways

1 pathwayPathway Source: PathBank

Cell cycle

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Retinal dehydrogenase 2	O93344	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.124 Applicability Domain 0.167 Low confidence Statistical Significance 0.0097 Supporting Reference Compounds 2 E-value 75.5916
Click to view 3D structure	3-ketoacyl-CoA synthase 20	Q9FG87	Arabidopsis thaliana	Predicted (SEA)	Prediction Confidence Score 0.115 Applicability Domain 0.115 Low confidence Statistical Significance 0.0064 Supporting Reference Compounds 1 E-value 49.7457
Click to view 3D structure	Putative agmatine deiminase	Q8DW17	Streptococcus mutans serotype c (strain ATCC 700610 / UA159)	Predicted (SEA)	Prediction Confidence Score 0.111 Applicability Domain 0.111 Low confidence Statistical Significance 0.0224 Supporting Reference Compounds 1 E-value 174.771
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.095 Applicability Domain 0.095 Low confidence Statistical Significance 0.0218 Supporting Reference Compounds 1 E-value 169.867
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.095 Applicability Domain 0.118 Low confidence Statistical Significance 0.9996 Supporting Reference Compounds 296 E-value 7781.73
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.094 Applicability Domain 0.111 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 506 E-value 7784.22
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	Prediction Confidence Score 0.091 Applicability Domain 0.091 Low confidence Statistical Significance 0.1092 Supporting Reference Compounds 2 E-value 849.88
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.088 Applicability Domain 0.111 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 451 E-value 7784.22
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	Prediction Confidence Score 0.088 Applicability Domain 0.104 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 1158 E-value 7784.14
Click to view 3D structure	Tyrosine-protein kinase ABL1	P00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.087 Applicability Domain 0.104 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 927 E-value 7783.99
Click to view 3D structure	Leucine aminopeptidase	Q29571	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.087 Applicability Domain 0.087 Low confidence Statistical Significance 0.0248 Supporting Reference Compounds 1 E-value 193.222
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.087 Applicability Domain 0.1 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 593 E-value 7784.22
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.086 Applicability Domain 0.111 Low confidence Statistical Significance 0.9998 Supporting Reference Compounds 297 E-value 7783.37
Click to view 3D structure	Aminopeptidase N	P15145	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.083 Applicability Domain 0.087 Low confidence Statistical Significance 0.994 Supporting Reference Compounds 40 E-value 7738.06
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.082 Applicability Domain 0.12 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 215 E-value 7784.38
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P27463	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.082 Applicability Domain 0.082 Low confidence Statistical Significance 0.2813 Supporting Reference Compounds 1 E-value 2189.67
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.081 Applicability Domain 0.1 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 203 E-value 7783.83
Click to view 3D structure	Transporter	Q63380	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.081 Applicability Domain 0.1 Low confidence Statistical Significance 0.9994 Supporting Reference Compounds 54 E-value 7780.48
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.08 Applicability Domain 0.097 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 686 E-value 7784.38
Click to view 3D structure	Adenosine receptor A1	P30542	Humans	Predicted (SEA)	Prediction Confidence Score 0.08 Applicability Domain 0.094 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 302 E-value 7784.38
Click to view 3D structure	Mitogen-activated protein kinase HOG1	P32485	Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)	Predicted (SEA)	Prediction Confidence Score 0.08 Applicability Domain 0.08 Low confidence Statistical Significance 0.934 Supporting Reference Compounds 1 E-value 7270.81
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.08 Applicability Domain 0.097 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 487 E-value 7784.46
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	Prediction Confidence Score 0.079 Applicability Domain 0.104 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 707 E-value 7784.22
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.079 Applicability Domain 0.087 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 380 E-value 7784.14
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.078 Applicability Domain 0.087 Low confidence Statistical Significance 1.0 Supporting Reference Compounds 955 E-value 7784.61
Click to view 3D structure	Haloalkane dehalogenase	D4Z2G1	Sphingobium indicum (strain DSM 16413 / CCM 7287 / MTCC 6362 / UT26 / NBRC 101211 / UT26S)	Known	Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

7013

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C14400

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

International Agency for Research on Cancer (2014). IARC Monographs on the Evaluation of Carcinogenic Risks to Humans. http://monographs.iarc.fr/index.php

1,2,3-Trichloropropane (CED0012935)

Structure for CHEM003901: 1,2,3-Trichloropropane

Structure