1,2-benzoxazol-3-amine (CED0206516)

Record Information

Version

1.0

Creation Date

2026-08-24 05:38:05 UTC

Update Date

2026-08-24 05:38:05 UTC

SynCED ID

CED0206516

Secondary Accession Numbers

CHEM244471

Identification

Common Name

1,2-benzoxazol-3-amine

Class

Small Molecule

Description

1,2-benzoxazol-3-amine belongs to the benzisoxazoles, a class of organoheterocyclic compounds within the organic compounds. This compound has the formula C7H6N2O and an average molecular weight of 134.14 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₆N₂O

Average Molecular Mass

134.140 g/mol

Monoisotopic Mass

134.048 g/mol

CAS Registry Number

36216-80-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C7H6N2O/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H,(H2,8,9)

InChI Key

NLMVYUBGWZWUGB-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
180.0 Log mg/kg [100:320]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000521	Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.	Electrical & Electronic Equipment	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	NAD(P)H dehydrogenase [quinone] 1	P05982	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.263 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 1 E-value 9.26406
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.27 Low confidence Statistical Significance 0.1115 Supporting Reference Compounds 332 E-value 868.174
Click to view 3D structure	Poly [ADP-ribose] polymerase tankyrase-1	O95271	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.27 Low confidence Statistical Significance 0.0273 Supporting Reference Compounds 94 E-value 212.762
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.27 Low confidence Statistical Significance 0.1447 Supporting Reference Compounds 372 E-value 1126.87
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.27 Low confidence Statistical Significance 0.1809 Supporting Reference Compounds 472 E-value 1408.29
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.27 Low confidence Statistical Significance 0.1501 Supporting Reference Compounds 407 E-value 1168.91
Click to view 3D structure	Poly [ADP-ribose] polymerase 1	P09874	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.27 Low confidence Statistical Significance 0.0628 Supporting Reference Compounds 146 E-value 489.049
Click to view 3D structure	Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.27 Low confidence Statistical Significance 0.0287 Supporting Reference Compounds 90 E-value 223.739
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.345 Statistical Significance 0.1158 Supporting Reference Compounds 241 E-value 901.805
Click to view 3D structure	Adenosine receptor A1	P25099	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.27 Low confidence Statistical Significance 0.1094 Supporting Reference Compounds 221 E-value 851.593
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.256 Low confidence Statistical Significance 0.2609 Supporting Reference Compounds 315 E-value 2031.09
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.275 Low confidence Statistical Significance 0.5776 Supporting Reference Compounds 763 E-value 4496.57
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.242 Low confidence Statistical Significance 0.6801 Supporting Reference Compounds 793 E-value 5294.92
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.25 Low confidence Statistical Significance 0.6264 Supporting Reference Compounds 906 E-value 4876.79
Click to view 3D structure	Vitamin K epoxide reductase complex subunit 1	Q6TEK4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.222 Low confidence Statistical Significance 0.0054 Supporting Reference Compounds 2 E-value 42.35
Click to view 3D structure	Dual specificity protein phosphatase CDC14B	O60729	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.229 Low confidence Statistical Significance 8.00e-04 Supporting Reference Compounds 2 E-value 6.22794
Click to view 3D structure	NAD(P)H dehydrogenase [quinone] 1	P15559	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.263 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 8 E-value 11.8331
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.259 Low confidence Statistical Significance 0.1147 Supporting Reference Compounds 108 E-value 893.008
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.27 Low confidence Statistical Significance 0.086 Supporting Reference Compounds 88 E-value 669.27
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.256 Low confidence Statistical Significance 0.2104 Supporting Reference Compounds 193 E-value 1638.26
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.27 Low confidence Statistical Significance 0.1885 Supporting Reference Compounds 146 E-value 1467.3
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.25 Low confidence Statistical Significance 0.7605 Supporting Reference Compounds 967 E-value 5920.59
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.256 Low confidence Statistical Significance 0.195 Supporting Reference Compounds 151 E-value 1517.98
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.275 Low confidence Statistical Significance 0.6653 Supporting Reference Compounds 553 E-value 5179.15
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.256 Low confidence Statistical Significance 0.3402 Supporting Reference Compounds 242 E-value 2648.66