ContaminantDB: Triapenthenol

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:40:45 UTC

Update Date

2016-11-09 01:13:45 UTC

Accession Number

CHEM008204

Identification

Common Name

Triapenthenol

Class

Small Molecule

Description

Not Available

Contaminant Sources

My Exposome Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₅N₃O

Average Molecular Mass

263.385 g/mol

Monoisotopic Mass

263.200 g/mol

CAS Registry Number

76608-88-3

IUPAC Name

(1E)-1-cyclohexyl-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol

Traditional Name

(1E)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol

SMILES

[H]\C(C1CCCCC1)=C(\C(O)C(C)(C)C)N1C=NC=N1

InChI Identifier

InChI=1S/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+

InChI Key

CNFMJLVJDNGPHR-UKTHLTGXSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triazoles. Triazoles are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Triazoles

Direct Parent

Triazoles

Alternative Parents

Substituents

Heteroaromatic compound
1,2,4-triazole
Secondary alcohol
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

triazoles (CHEBI:82255 )

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	0.16 g/L	ALOGPS
logP	3.59	ALOGPS
logP	2.91	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	1.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.94 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	89.83 m³·mol⁻¹	ChemAxon
Polarizability	30.25 Å³	ChemAxon
Number of Rings	2	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1090000000-143e40ab336a41a54313	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-7090000000-6beed2a5e510567c3113	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-9000000000-8a9ee408865d27b7b3b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2090000000-20d7060a3a42c386e4ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9160000000-510a57d4036e06096c8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-05cb9289c81b3b4ac883	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

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6437842

Kegg Compound ID

C19135

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Triapenthenol (CHEM008204)

Structure for CHEM008204: Triapenthenol