ContaminantDB: UV absorber

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:09:39 UTC

Update Date

2016-11-09 01:22:58 UTC

Accession Number

CHEM043679

Identification

Common Name

UV absorber

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[3-(2,3-Dihydro-1H-1,2,3-benzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-methylpropanoate	Generator

Chemical Formula

C₂₁H₂₇N₃O₃

Average Molecular Mass

369.465 g/mol

Monoisotopic Mass

369.205 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-[3-(2,3-dihydro-1H-1,2,3-benzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-methylpropanoic acid

Traditional Name

2-[3-(1,3-dihydro-1,2,3-benzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-methylpropanoic acid

SMILES

CCC(C)(C)C1=CC(=C(O)C(=C1)N1NC2=CC=CC=C2N1)C(C)(C)C(O)=O

InChI Identifier

InChI=1S/C21H27N3O3/c1-6-20(2,3)13-11-14(21(4,5)19(26)27)18(25)17(12-13)24-22-15-9-7-8-10-16(15)23-24/h7-12,22-23,25H,6H2,1-5H3,(H,26,27)

InChI Key

BWFUTAJSXRMRJV-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
Phenol
Monocyclic benzene moiety
Benzenoid
Triazole
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	0.0084 g/L	ALOGPS
logP	4.67	ALOGPS
logP	5.07	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	1.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	84.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	110.03 m³·mol⁻¹	ChemAxon
Polarizability	41.32 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	splash10-0fk9-0009000000-946a62158f6b018b59d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fl0-3479000000-68488d307bac69b8aa9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fkc-9552000000-a6fa75b13c87a2ecc748	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-ac6b98d25924e0306955	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xr-2019000000-23a83719222e67045287	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-1900000000-fefdb72fefc063d5b9fe	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 absorber (CHEM043679)

Structure for CHEM043679: UV absorber