ContaminantDB: Chloropanaxydiol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 23:26:31 UTC

Update Date

2016-11-09 01:18:22 UTC

Accession Number

CHEM027016

Identification

Common Name

Chloropanaxydiol

Class

Small Molecule

Description

Chloropanaxydiol is found in tea. Chloropanaxydiol is isolated from the dried callus of Panax ginseng (ginseng

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Chloro-8-(3-heptyloxiranyl)-4,6-octadiyne-2,3-diol	HMDB
1-Chloro-9,10-epoxy-4,6-heptadecadiyne-2,3-diol	HMDB
CEHD	HMDB

Chemical Formula

C₁₇H₂₅ClO₃

Average Molecular Mass

312.832 g/mol

Monoisotopic Mass

312.149 g/mol

CAS Registry Number

114687-51-3

IUPAC Name

1-chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol

Traditional Name

1-chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol

SMILES

CCCCCCCC1OC1CC#CC#CC(O)C(O)CCl

InChI Identifier

InChI=1S/C17H25ClO3/c1-2-3-4-5-8-11-16-17(21-16)12-9-6-7-10-14(19)15(20)13-18/h14-17,19-20H,2-5,8,11-13H2,1H3

InChI Key

BPRJTLAULHNDLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Halohydrins

Sub Class

Chlorohydrins

Direct Parent

Chlorohydrins

Alternative Parents

Substituents

1,2-diol
Chlorohydrin
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organochloride
Organooxygen compound
Alkyl chloride
Alkyl halide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.014 g/L	ALOGPS
logP	4.13	ALOGPS
logP	3.81	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	85.81 m³·mol⁻¹	ChemAxon
Polarizability	36.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06uu-9870000000-113e2130371974fda1d6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-056r-9303400000-17f18296ecc43010a96d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1579000000-7b92fd0528259f97dece	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-7930000000-f203a678ccddd648f1aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9200000000-bbbd25372ff8deff6ef4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1449000000-f6b51debf78d26cc9a19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06w9-4792000000-1a3dea3a77d53380d314	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-9800000000-1c9462de711b3129b38d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ot-0293000000-5593e6acacf0d3caa447	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-4691000000-bd1df313b1632b6d7ac2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0mml-9300000000-748ed9ac0a39b2dcd934	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0029000000-fd1450c2f3b410236750	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-9333000000-f91afae8388fe0e32a74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9110000000-c3686832d96743c32e24	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0032676

FooDB ID

FDB010630

Phenol Explorer ID

Not Available

KNApSAcK ID

C00055126

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

115645

ChEBI ID

169502

PubChem Compound ID

130756

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Chloropanaxydiol (CHEM027016)

Structure for CHEM027016: Chloropanaxydiol