ContaminantDB: 1,2,3-Benzotriazin-4(1H)-one

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:02:13 UTC

Update Date

2016-11-09 01:15:33 UTC

Accession Number

CHEM017222

Identification

Common Name

1,2,3-Benzotriazin-4(1H)-one

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,3-Benzotriazin-4(1H)-one	MeSH
1,2,3-Benzotriazin-4-one	MeSH
4-Ketobenzotriazine	MeSH
1,2,3-Benzotriazin-4(3H)-one	MeSH

Chemical Formula

C₇H₅N₃O

Average Molecular Mass

147.137 g/mol

Monoisotopic Mass

147.043 g/mol

CAS Registry Number

90-16-4

IUPAC Name

1,2,3-benzotriazin-4-ol

Traditional Name

1,2,3-benzotriazin-4-ol

SMILES

OC1=NN=NC2=CC=CC=C12

InChI Identifier

InChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)

InChI Key

DMSSTTLDFWKBSX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzo-1,2,3-triazines. These are organic compounds containing a 1,2,3-triazine ring fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzo-1,2,3-triazines

Sub Class

Not Available

Direct Parent

Benzo-1,2,3-triazines

Alternative Parents

Substituents

Benzo-1,2,3-triazine
Triazinone
Triazine
Benzenoid
1,2,3-triazine
Vinylogous amide
Heteroaromatic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	4.51 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	0.76	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.9 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	42 m³·mol⁻¹	ChemAxon
Polarizability	13.39 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-289b9d532a2386dcd62a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6t-5900000000-f773d8fbcb986d4df918	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-6900000000-07b49eab684253870f38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-1c55575040c5df970b73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-5d6d56e234b1c5a03f8b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kb-1900000000-8de036c274d0524f273d	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

7006

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

1,2,3-Benzotriazin-4(1H)-one (CHEM017222)

Structure for CHEM017222: 1,2,3-Benzotriazin-4(1H)-one