ContaminantDB: BOX A

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:57:04 UTC

Update Date

2016-11-09 01:21:21 UTC

Accession Number

CHEM035643

Identification

Common Name

BOX A

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-[(2E)-3-Ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]ethanimidate	Generator

Chemical Formula

C₉H₁₀N₂O₂

Average Molecular Mass

178.191 g/mol

Monoisotopic Mass

178.074 g/mol

CAS Registry Number

329314-76-3

IUPAC Name

2-[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]ethanimidic acid

Traditional Name

2-[(2E)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]ethanimidic acid

SMILES

[H]\C(C(O)=N)=C1/N=C(O)C(C)=C1C=C

InChI Identifier

InChI=1S/C9H10N2O2/c1-3-6-5(2)9(13)11-7(6)4-8(10)12/h3-4H,1H2,2H3,(H2,10,12)(H,11,13)/b7-4+

InChI Key

OUFUEOCARHOWCD-QPJJXVBHSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cyclic carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Cyclic carboximidic acids

Alternative Parents

Substituents

Cyclic carboximidic acid
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.34 g/L	ALOGPS
logP	1.07	ALOGPS
logP	-2.7	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-0.98	ChemAxon
pKa (Strongest Basic)	13.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	76.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	61.84 m³·mol⁻¹	ChemAxon
Polarizability	18.01 Å³	ChemAxon
Number of Rings	1	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	splash10-01t9-0900000000-73f0938d6a43539ee91f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-b3e67580b07e83c10c1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02t9-9300000000-35481a1989b2694927f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-d15e545438b0e6f2e2cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-6900000000-2bc2edd55caedd839891	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-4dc2b359ed2fe215df63	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

21043979

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

BOX A (CHEM035643)

Structure for CHEM035643: BOX A