ContaminantDB: UV stabilizers

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:09:17 UTC

Update Date

2016-11-09 01:22:58 UTC

Accession Number

CHEM043673

Identification

Common Name

UV stabilizers

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₇N₃O₂

Average Molecular Mass

341.455 g/mol

Monoisotopic Mass

341.210 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-(2,3-dihydro-1H-1,2,3-benzotriazol-2-yl)-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol

Traditional Name

3-(1,3-dihydro-1,2,3-benzotriazol-2-yl)-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol

SMILES

CC(C)(C)CC(C)(C)C1=CC(N2NC3=CC=CC=C3N2)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C20H27N3O2/c1-19(2,3)12-20(4,5)13-10-16(18(25)17(24)11-13)23-21-14-8-6-7-9-15(14)22-23/h6-11,21-22,24-25H,12H2,1-5H3

InChI Key

DWGTXMKRLVHPDS-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
Phenylpropane
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Triazole
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen 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	0.0094 g/L	ALOGPS
logP	5.18	ALOGPS
logP	5.06	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	0.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	67.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.25 m³·mol⁻¹	ChemAxon
Polarizability	38.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-0006-0019000000-4824377c752b728a9651	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00du-5985000000-9b80ead62ba3a0e89a16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-7920000000-d7e2302ea9a8a5f19a74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-53cfbe8182c3b69ff7cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0029000000-0646157d7f22d5ddcf11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-1900000000-06621f58b56077846e43	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

Not Available

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

UV stabilizers (CHEM043673)

Structure for CHEM043673: UV stabilizers