ContaminantDB: 1H-Benzotriazole

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:54:46 UTC

Update Date

2016-10-28 10:04:28 UTC

Accession Number

CHEM015595

Identification

Common Name

1H-Benzotriazole

Class

Small Molecule

Description

The simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
Suspected Compounds
Suspected Compounds - Waste Water
Suspected Compounds – Schymanski Project
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,-Aminozophenylene	ChEBI
1,2,3-Triaza-1H-indene	ChEBI
2,3-Diazaindole	ChEBI
Azimidobenzene	ChEBI
Aziminobenzene	ChEBI
Benzene azimide	ChEBI
Benzisotriazole	ChEBI
BTA	ChEBI
Benzotriazole	MeSH

Chemical Formula

C₆H₅N₃

Average Molecular Mass

119.124 g/mol

Monoisotopic Mass

119.048 g/mol

CAS Registry Number

95-14-7

IUPAC Name

1H-1,2,3-benzotriazole

Traditional Name

benzotriazole

SMILES

N1N=NC2=CC=CC=C12

InChI Identifier

InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

InChI Key

QRUDEWIWKLJBPS-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
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzotriazoles (CHEBI:75331 )

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	27.9 g/L	ALOGPS
logP	1.19	ALOGPS
logP	1.3	ChemAxon
logS	-0.63	ALOGPS
pKa (Strongest Acidic)	8.63	ChemAxon
pKa (Strongest Basic)	0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.57 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	34.06 m³·mol⁻¹	ChemAxon
Polarizability	11.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-014i-1900000000-755ca0420a5536b7a6ae	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00di-5900000000-36e996b86ae71f759690	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00di-6900000000-727a9d2642ea10c99d58	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-00di-0900000000-b8f0ff11fdc6b53437e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00di-2900000000-121ffcfc750601cdde28	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-5900000000-b88bcf5b7eb3ff091ccb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00di-2900000000-11b4d1fd56f01fbb1ad8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00di-0900000000-28c898d2b1fba02de825	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0006-9000000000-a46e19218e16d51b62e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-014i-0900000000-8d7e074f986abcf251a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-25d2f491992b1986fb56	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0gbc-9500000000-da01c48f398e87df7fcb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-014l-8900000000-1415640a3f5dee1b4e32	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-008243f48922c572318d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00di-0900000000-b8905375cd309e82842b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-014i-4900000000-7ebf2d4336c122b2c02f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-014l-9700000000-c7eb11fa3a91d8072a21	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-014i-2900000000-3376603797877c8b8e97	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0900000000-4e833a800b034bc0b61f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-014i-2900000000-79887e15f29497555434	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-a9cffd522f032afa713a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2900000000-ae8c7aa764bfcfd6e40e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-79c5039fadc65ae70b15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-dd2d29482a67f77d761b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-3900000000-fc8d08f99b0d06c4c805	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0900000000-6ae255c827667bede5e6	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-03xu-9200000000-2f3c23d52f3daa8d6de9	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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

Status	Value	Unit	Sample Location	Reference

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0244873

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

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23652707

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23923790

3. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

1H-Benzotriazole (CHEM015595)

Structure for CHEM015595: 1H-Benzotriazole