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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:00:04 UTC

Update Date

2021-09-26 22:52:57 UTC

HMDB ID

HMDB0244873

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1H-Benzotriazole

Description

1H-Benzotriazole, also known as 2,3-diazaindole or azimidobenzene, 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). Based on a literature review a small amount of articles have been published on 1H-Benzotriazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-benzotriazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Benzotriazole is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

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 Weight

119.124

Monoisotopic Molecular Weight

119.048347175

IUPAC Name

1H-1,2,3-benzotriazole

Traditional Name

benzotriazole

CAS Registry Number

Not Available

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 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	155.073	30932474
DeepCCS	[M+Na]+	129.825	30932474
AllCCS	[M+H]+	123.5	32859911
AllCCS	[M+H-H2O]+	118.5	32859911
AllCCS	[M+NH4]+	128.2	32859911
AllCCS	[M+Na]+	129.6	32859911
AllCCS	[M-H]-	118.4	32859911
AllCCS	[M+Na-2H]-	119.9	32859911
AllCCS	[M+HCOO]-	121.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1H-Benzotriazole	N1N=NC2=CC=CC=C12	2617.7	Standard polar	33892256
1H-Benzotriazole	N1N=NC2=CC=CC=C12	1425.7	Standard non polar	33892256
1H-Benzotriazole	N1N=NC2=CC=CC=C12	1443.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1H-Benzotriazole,1TMS,isomer #1	C[Si](C)(C)N1N=NC2=CC=CC=C21	1463.7	Semi standard non polar	33892256
1H-Benzotriazole,1TMS,isomer #1	C[Si](C)(C)N1N=NC2=CC=CC=C21	1409.2	Standard non polar	33892256
1H-Benzotriazole,1TMS,isomer #1	C[Si](C)(C)N1N=NC2=CC=CC=C21	2062.8	Standard polar	33892256
1H-Benzotriazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1N=NC2=CC=CC=C21	1682.2	Semi standard non polar	33892256
1H-Benzotriazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1N=NC2=CC=CC=C21	1609.7	Standard non polar	33892256
1H-Benzotriazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1N=NC2=CC=CC=C21	2110.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Benzotriazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1900000000-755ca0420a5536b7a6ae	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Benzotriazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-03xu-9200000000-2f3c23d52f3daa8d6de9	2014-10-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 90V, Positive-QTOF	splash10-00di-5900000000-36e996b86ae71f759690	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 90V, Positive-QTOF	splash10-00di-6900000000-727a9d2642ea10c99d58	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 55V, Positive-QTOF	splash10-00di-0900000000-b8f0ff11fdc6b53437e2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 75V, Positive-QTOF	splash10-00di-2900000000-121ffcfc750601cdde28	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 35V, Positive-QTOF	splash10-00di-5900000000-b88bcf5b7eb3ff091ccb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 75V, Positive-QTOF	splash10-00di-2900000000-11b4d1fd56f01fbb1ad8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 60V, Positive-QTOF	splash10-00di-0900000000-28c898d2b1fba02de825	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 35V, Positive-QTOF	splash10-0006-9000000000-a46e19218e16d51b62e6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 35V, Negative-QTOF	splash10-014i-0900000000-8d7e074f986abcf251a3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 20V, Negative-QTOF	splash10-014i-0900000000-25d2f491992b1986fb56	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 90V, Negative-QTOF	splash10-0gbc-9500000000-da01c48f398e87df7fcb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 75V, Negative-QTOF	splash10-014l-8900000000-1415640a3f5dee1b4e32	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 10V, Negative-QTOF	splash10-014i-0900000000-008243f48922c572318d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 15V, Positive-QTOF	splash10-00di-0900000000-b8905375cd309e82842b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 60V, Negative-QTOF	splash10-014i-4900000000-7ebf2d4336c122b2c02f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 20V, Positive-QTOF	splash10-014l-9700000000-c7eb11fa3a91d8072a21	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 45V, Negative-QTOF	splash10-014i-2900000000-3376603797877c8b8e97	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 40V, Positive-QTOF	splash10-00di-0900000000-4e833a800b034bc0b61f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1H-Benzotriazole 15V, Negative-QTOF	splash10-014i-2900000000-79887e15f29497555434	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Benzotriazole 10V, Positive-QTOF	splash10-00di-0900000000-a9cffd522f032afa713a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Benzotriazole 20V, Positive-QTOF	splash10-00di-2900000000-ae8c7aa764bfcfd6e40e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Benzotriazole 40V, Positive-QTOF	splash10-0006-9000000000-79c5039fadc65ae70b15	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Benzotriazole 10V, Negative-QTOF	splash10-014i-0900000000-dd2d29482a67f77d761b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Benzotriazole 20V, Negative-QTOF	splash10-014i-3900000000-fc8d08f99b0d06c4c805	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Benzotriazole 40V, Negative-QTOF	splash10-014i-0900000000-6ae255c827667bede5e6	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6950

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Benzotriazole

METLIN ID

Not Available

PubChem Compound

7220

PDB ID

Not Available

ChEBI ID

75331

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1222161

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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. [PubMed:31557052 ]

Showing metabocard for 1H-Benzotriazole (HMDB0244873)

MOL for HMDB0244873 (1H-Benzotriazole)

3D MOL for HMDB0244873 (1H-Benzotriazole)

3D SDF for HMDB0244873 (1H-Benzotriazole)

3D-SDF for HMDB0244873 (1H-Benzotriazole)

PDB for HMDB0244873 (1H-Benzotriazole)

3D PDB for HMDB0244873 (1H-Benzotriazole)

SMILES for HMDB0244873 (1H-Benzotriazole)

INCHI for HMDB0244873 (1H-Benzotriazole)

Structure for HMDB0244873 (1H-Benzotriazole)

3D Structure for HMDB0244873 (1H-Benzotriazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra