ContaminantDB: 1-tetradecanoylbenzotriazole

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:46:23 UTC

Update Date

2016-11-09 01:23:16 UTC

Accession Number

CHEM045024

Identification

Common Name

1-tetradecanoylbenzotriazole

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₂₀H₃₁N₃O

Average Molecular Mass

329.488 g/mol

Monoisotopic Mass

329.247 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-(1H-1,2,3-benzotriazol-1-yl)tetradecan-1-one

Traditional Name

1-(1,2,3-benzotriazol-1-yl)tetradecan-1-one

SMILES

CCCCCCCCCCCCCC(=O)N1N=NC2=CC=CC=C12

InChI Identifier

InChI=1S/C20H31N3O/c1-2-3-4-5-6-7-8-9-10-11-12-17-20(24)23-19-16-14-13-15-18(19)21-22-23/h13-16H,2-12,17H2,1H3

InChI Key

RXIKLNSAYMEITB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzotriazoles

Sub Class

Not Available

Direct Parent

Benzotriazoles

Alternative Parents

Substituents

Benzotriazole
Benzenoid
Heteroaromatic compound
1,2,3-triazole
Triazole
Azole
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.00071 g/L	ALOGPS
logP	6.31	ALOGPS
logP	6.21	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	19.78	ChemAxon
pKa (Strongest Basic)	-0.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	47.78 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	98.57 m³·mol⁻¹	ChemAxon
Polarizability	40.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-001i-0319000000-665b4110a6befbf5a7e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-55421f9d566554aef924	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-7900000000-f94328969e97dfab34c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-0809000000-5b83b0bc1ff7a24226ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fvi-0519000000-76ee56228e72c1a8e2ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-2900000000-b19f5b19930df1ef9087	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

12806180

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1-tetradecanoylbenzotriazole (CHEM045024)

Structure for CHEM045024: 1-tetradecanoylbenzotriazole