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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2010-05-13 16:18:01 UTC

Update Date

2021-10-13 05:40:41 UTC

HMDB ID

HMDB0013592

Secondary Accession Numbers

HMDB13592

Metabolite Identification

Common Name

1,3-Dichloropropene

Description

1,3-Dichloropropene, also known as Telone or simply 1,3-D, is a colorless liquid with a sweet smell. It exists as a mixture of the geometric isomers cis-1,3-dichloropropene and trans-1,3-dichloropropene. It dissolves in water and evaporates easily. It is used mainly in farming as a pesticide, specifically as a preplant fumigant and nematicide. It widely used in the US and other countries, but in the process of being phased out in the European Union.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1E)-1,3-Dichloro-1-propene	ChEBI
(e)-1,3-Dichloro-1-propene	ChEBI
D-D 92	ChEBI
trans-1,3-Dichloro-1-propene	ChEBI
trans-1,3-Dichloropropene	ChEBI
trans-1,3-Dichloropropylene	ChEBI
trans-3-Chloroallyl chloride	ChEBI
(1E)-1,3-Dichloroprop-1-ene	HMDB
(alpha)-Chloroallyl chloride	HMDB
(alpha,gamma)-Dichloropropylene	HMDB
(beta)-Epidichlorohydrin cis-trans	HMDB
(e)-1,3-Dichloropropene	HMDB
(gamma)-Chloroallyl chloride	HMDB
1, 3-Dichloropropene	HMDB
1,3-D, Dorlone	HMDB
1,3-Dichlopropene	HMDB
1,3-dichloro-1-Propene	HMDB, MeSH
1,3-dichloro-1-Propene (acd/name 4.0)	HMDB
1,3-dichloro-1-Propylene	HMDB
1,3-dichloro-2-Propene	HMDB
1,3-Dichloroprop-1-ene	HMDB
1,3-Dichloropropene (mixed isomers)	HMDB
1,3-Dichloropropene (mixed)	HMDB
1,3-Dichloropropene (technical grade)	HMDB
1,3-DICHLOROPROPENE (telone II)	HMDB
1,3-Dichloropropene-1	HMDB
1,3-Dichloropropylene	HMDB, MeSH
3-Chloroallyl chloride	HMDB
3-Chloropropenyl chloride	HMDB
3-Dichloropropylene	HMDB
alpha,gamma-Dichloropropylene	HMDB
alpha-Chloroallyl chloride	HMDB
alpha-Chloroallylchloride	HMDB
Anema	HMDB
Chloroallyl chloride	HMDB
Chloroallylchloride	HMDB
Chloroorpropenyl chloride	HMDB
Chloropropenyl chloride	HMDB
cis-Dichloropropene	HMDB
D-D Mixture	HMDB
Dedisol	HMDB
Di-trapex CP	HMDB
dichloro-1,3 Propene	HMDB
Dichloropropene	HMDB
Dichloropropene, 1,3- (telone II)	HMDB
Dorlone	HMDB
Dorlone II	HMDB
e-1,3-Dichloropropene	HMDB
gamma-Chloroallyl chloride	HMDB
gamma-Chloroallylchloride	HMDB
Sepisol	HMDB
Sjpdadfhruf`D`	HMDB
Telone	HMDB
Telone 2000	HMDB
Telone c	HMDB
Telone C17	HMDB
Telone ec	HMDB, MeSH
Telone II	HMDB, MeSH
Telone II soil fumigant	HMDB
Telone II-b	HMDB
Telone iir	HMDB
trans-Telone	HMDB
Tri-form	HMDB
Vidden D	HMDB
Vorlex 201	HMDB
Zoba eg	HMDB
1,3-dichloro-1-Propene, (Z)-isomer	MeSH, HMDB
1,3-dichloro-1-Propene, (e)-isomer	MeSH, HMDB
1,3-Dichloropropene	MeSH

Chemical Formula

C₃H₄Cl₂

Average Molecular Weight

110.97

Monoisotopic Molecular Weight

109.969005542

IUPAC Name

(1E)-1,3-dichloroprop-1-ene

Traditional Name

trans-1,3-dichloropropene

CAS Registry Number

542-75-6

SMILES

ClC\C=C\Cl

InChI Identifier

InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+

InChI Key

UOORRWUZONOOLO-OWOJBTEDSA-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
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

chloroalkene (CHEBI:18624 )
1,3-dichloropropene (CHEBI:18624 )
Nematicides (C18627 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0013592)
extracellular (HMDB: HMDB0013592)

Source

Endogenous

Endogenous (HMDB: HMDB0013592)

Process

Not Available

Role

Environmental role

Hazardous air pollutant (HMDB: HMDB0013592)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

fumigant (HMDB: HMDB0013592)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-50 °C	Not Available
Boiling Point	112.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	2800 mg/L @ 20 °C (exp)	The Good Scents Company Information System
LogP	2.04	TOMLIN,C (1997);isomer avg

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.3 g/L	ALOGPS
logP	2.07	ALOGPS
logP	1.88	ChemAxon
logS	-1.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	25.28 m³·mol⁻¹	ChemAxon
Polarizability	9.76 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	124.121	30932474
DeepCCS	[M-H]-	122.038	30932474
DeepCCS	[M-2H]-	157.911	30932474
DeepCCS	[M+Na]+	132.318	30932474
AllCCS	[M+H]+	125.7	32859911
AllCCS	[M+H-H2O]+	121.4	32859911
AllCCS	[M+NH4]+	129.7	32859911
AllCCS	[M+Na]+	130.9	32859911
AllCCS	[M-H]-	140.6	32859911
AllCCS	[M+Na-2H]-	146.1	32859911
AllCCS	[M+HCOO]-	152.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3-Dichloropropene	ClC\C=C\Cl	1136.8	Standard polar	33892256
1,3-Dichloropropene	ClC\C=C\Cl	722.0	Standard non polar	33892256
1,3-Dichloropropene	ClC\C=C\Cl	755.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1,3-Dichloropropene EI-B (Non-derivatized)	splash10-004i-9000000000-355c6cbb69f7195b26e7	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,3-Dichloropropene EI-B (Non-derivatized)	splash10-004i-9000000000-355c6cbb69f7195b26e7	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dichloropropene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9200000000-c598c9b2927ffe6d4020	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dichloropropene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004r-9100000000-8ee4722ee13b16f4e04b	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloropropene 10V, Positive-QTOF	splash10-03di-0900000000-f9c91d446ea07605419a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloropropene 20V, Positive-QTOF	splash10-03di-0900000000-977e355dc25f96907d7e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloropropene 40V, Positive-QTOF	splash10-01t9-9000000000-7fbebdd73428e6aa1542	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloropropene 10V, Negative-QTOF	splash10-0a4i-1900000000-efde9484329b87cac536	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloropropene 20V, Negative-QTOF	splash10-0a4i-4900000000-efd53f52cce22e3ba76d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloropropene 40V, Negative-QTOF	splash10-00di-9000000000-2d9a0decfdc0fb59dd41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloropropene 10V, Positive-QTOF	splash10-03k9-5900000000-6420b995013910ad0d39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloropropene 20V, Positive-QTOF	splash10-03k9-9500000000-1e881a15990580321767	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloropropene 40V, Positive-QTOF	splash10-0229-9000000000-70d2500b930c153a7161	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloropropene 10V, Negative-QTOF	splash10-0a4i-0900000000-d36f52e33fcad27ed733	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloropropene 20V, Negative-QTOF	splash10-001i-9000000000-c2fa753da65a4bac80a1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloropropene 40V, Negative-QTOF	splash10-001i-9000000000-c2fa753da65a4bac80a1	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029592

KNApSAcK ID

Not Available

Chemspider ID

23117

KEGG Compound ID

C18627

BioCyc ID

CPD-9112

BiGG ID

Not Available

Wikipedia Link

1,3-Dichloropropene

METLIN ID

Not Available

PubChem Compound

24726

PDB ID

Not Available

ChEBI ID

18624

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1147281

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Bres O, Eales JG: Thyroid hormone binding to isolated trout (Salmo gairdneri) liver nuclei in vitro: binding affinity, capacity, and chemical specificity. Gen Comp Endocrinol. 1986 Jan;61(1):29-39. [PubMed:3000865 ]
Shibata T, Shiozu H, Ogawa Y, Yasuura K: Pseudoaneurysm of the distal aortic arch in Behcet's disease--a case report. Jpn Circ J. 1992 Sep;56(9):964-9. [PubMed:1404851 ]
Kornacker K, Rye MB, Handstad T, Drablos F: The Triform algorithm: improved sensitivity and specificity in ChIP-Seq peak finding. BMC Bioinformatics. 2012 Jul 24;13:176. doi: 10.1186/1471-2105-13-176. [PubMed:22827163 ]

Showing metabocard for 1,3-Dichloropropene (HMDB0013592)

MOL for HMDB0013592 (1,3-Dichloropropene)

3D MOL for HMDB0013592 (1,3-Dichloropropene)

3D SDF for HMDB0013592 (1,3-Dichloropropene)

3D-SDF for HMDB0013592 (1,3-Dichloropropene)

PDB for HMDB0013592 (1,3-Dichloropropene)

3D PDB for HMDB0013592 (1,3-Dichloropropene)

SMILES for HMDB0013592 (1,3-Dichloropropene)

INCHI for HMDB0013592 (1,3-Dichloropropene)

Structure for HMDB0013592 (1,3-Dichloropropene)

3D Structure for HMDB0013592 (1,3-Dichloropropene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra