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

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Inherent Properties, Identifiers and References

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ChemSpider ID:	7013
Empirical Formula:	C₃H₅Cl₃
Molecular Weight:	147.4308
Nominal Mass:	146 Da
Average Mass:	147.4308 Da
Monoisotopic Mass:	145.945683 Da

Systematic Name:

1,2,3-trichloropropane

SMILES:

ClCC(Cl)CCl

InChI:

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

InChIKey:

CFXQEHVMCRXUSD-UHFFFAOYAC

Original Reference(s)

Data Source	External ID(s)
ChemDB	3969479
ChemExper Chemical Directory	sGPLADFHlPdruT@@
ChemIDplus	000096184, 009065296, 068611507
DiscoveryGate	7285
DTP/NCI	35403
EPA DSSTox	N/A, 129_EPAFHM_v4b, 1454_CPDBAS_v5b, 275_HPVCSI_v2c, 39_NTPBSI_v2b, 20_NTPHTS_v2b
Istituto Superiore di Sanità	699
KEGG	C14400
NCGC	NCGC00090694-01
NIOSH	TZ9275000
NIST	742727866
NIST Chemistry WebBook	742727866
PubChem	7285
Ryan Scientific	LTBB002959
Thomson Pharma	00061089

Disclaimer (Details...)

Supplemental Information

User Data

experimental physchem properties

Boiling Point: 314F

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 160F

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Freezing Point: 6F

No description available

Specific Gravity: 1.39

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Solubility: 0.1%

No description available

Ionization Potential: ?

No description available

Vapor Pressure: 3 mmHg

No description available

miscellaneous

Appearance: Colorless liquid with a chloroform-like odor.

Visual appearance of the given substance.

First Aid: Eye: Irrigate immediately Skin: Soap wash Breathing: Respiratory support Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, skin absorption, ingestion, skin and/or eye contact

No description available

Symptoms: Irritation eyes, nose, throat; central nervous system depression; in animals: liver, kidney injury; [potential occupational carcinogen]

No description available

Target Organs: Eyes, skin, respiratory system, central nervous system, liver, kidneys Cancer Site [in animals: forestomach, liver & mammary gland cancer]

No description available

Incompatibilities and Reactivities: Chemically-active metals, strong caustics & oxidizers

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench

No description available

Exposure Limits: NIOSH REL : Ca TWA 10 ppm (60 mg/m 3 ) [skin] See Appendix A OSHA PEL ?: TWA 50 ppm (300 mg/m 3 )

No description available

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,2,3-TRICHLOROPROPANE

96-18-4[RN]

Propane, 1,2,3-trichloro-

202-486-1[EINECS]

4-01-00-00199 (Beilstein Handbook Reference)

Glycerin trichlorohydrin

glyceroltrichlorohydrin

Trichloropropane, 1,2,3-.

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

AI3-26040

BRN 1732068

C14400

CCRIS 5874

HSDB 1340

NCGC00090694-01

NCI-C60220

NSC 35403

NSC35403

Predicted Properties

LogP:	ACD/LogP: 1.96 XLogP: 2.40 ALOGPS: 2.29	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.96	ACD/LogD (pH 7.4):	1.96
ACD/BCF (pH 5.5):	18.18	ACD/BCF (pH 7.4):	18.18
ACD/KOC (pH 5.5):	277.47	ACD/KOC (pH 7.4):	277.47
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	0 Å²
Index of Refraction:	1.453	Molar Refractivity:	30.45 cm³
Molar Volume:	112.5 cm³	Polarizability:	12.07 10^-24cm³
Surface Tension:	30.3 dyne/cm	Density:	1.309 g/cm³
Flash Point:	82.2 °C	Enthalpy of Vaporization:	37.73 kJ/mol
Boiling Point:	156.8 °C at 760 mmHg	Vapour Pressure:	3.66 mmHg at 25°C

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 0, 0, 0, 0, 0, 0, 9, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.98
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.82
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.73
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.51
Kinases	EGFr, epidermal growth factor receptor	1m17	0.43
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.36
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.20
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Serine Proteases	FXa, factor Xa	1f0r	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.02
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00