ContaminantDB: 2-Propenoic acid, 2-methyl-, polymer with butyl 2-propenoate

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:34:23 UTC

Update Date

2016-11-09 01:14:20 UTC

Accession Number

CHEM011190

Identification

Common Name

2-Propenoic acid, 2-methyl-, polymer with butyl 2-propenoate

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hepato-fardi	Kegg
2,4-dioxo-1H-Pyrimidine-6-carboxylic acid;2-hydroxyethyl(trimethyl)azanium	Generator
(2-Hydroxyethyl)trimethylazanium 6-carboxy-2-hydroxypyrimidin-4-olic acid	Generator

Chemical Formula

C₁₀H₁₇N₃O₅

Average Molecular Mass

259.262 g/mol

Monoisotopic Mass

259.117 g/mol

CAS Registry Number

25035-82-9

IUPAC Name

(2-hydroxyethyl)trimethylazanium 6-carboxy-2-hydroxypyrimidin-4-olate

Traditional Name

choline 6-carboxy-2-hydroxypyrimidin-4-olate

SMILES

C[N+](C)(C)CCO.OC(=O)C1=CC([O-])=NC(O)=N1

InChI Identifier

InChI=1S/C5H4N2O4.C5H14NO/c8-3-1-2(4(9)10)6-5(11)7-3;1-6(2,3)4-5-7/h1H,(H,9,10)(H2,6,7,8,11);7H,4-5H2,1-3H3/q;+1/p-1

InChI Key

IMAGLCGCHKGGLR-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidinecarboxylic acids

Alternative Parents

Substituents

Pyrimidine-6-carboxylic acid
Hydropyrimidine carboxylic acid derivative
Hydroxypyrimidine
Choline
Hydropyrimidine
Tetraalkylammonium salt
Heteroaromatic compound
Quaternary ammonium salt
1,2-aminoalcohol
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

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	1.61 g/L	ALOGPS
logP	-0.66	ALOGPS
logP	0.76	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.34	ChemAxon
pKa (Strongest Basic)	3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	44.38 m³·mol⁻¹	ChemAxon
Polarizability	12.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

90484

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

2-Propenoic acid, 2-methyl-, polymer with butyl 2-propenoate (CHEM011190)

Structure for CHEM011190: 2-Propenoic acid, 2-methyl-, polymer with butyl 2-propenoate