ContaminantDB: CARBOXYMETHYL CELLULOSE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:57:11 UTC

Update Date

2016-11-09 01:09:27 UTC

Accession Number

CHEM005006

Identification

Common Name

CARBOXYMETHYL CELLULOSE

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3,4,5,6-Pentahydroxyhexanal acetate sodium	Generator
Carboxymethylcellulose sodium	MeSH
Cellolax	MeSH
Aquaplast	MeSH
Cellulose, carboxymethyl	MeSH
Cethylose	MeSH
Sodium carboxymethylcellulose	MeSH
Sodium, carboxymethylcellulose	MeSH
Croscarmellose sodium	MeSH
Sodium, carmellose	MeSH
Orabase	MeSH
Sodium, croscarmellose	MeSH
Carboxymethyl cellulose	MeSH
Carboxymethylcellulose	MeSH
Polycell	MeSH
Ruspol	MeSH
Carmellose sodium	MeSH
Aquacel	MeSH
Carboxymethylcellulose, sodium	MeSH

Chemical Formula

C₈H₁₆NaO₈

Average Molecular Mass

263.198 g/mol

Monoisotopic Mass

263.074 g/mol

CAS Registry Number

9000-11-7

IUPAC Name

2,3,4,5,6-pentahydroxyhexanal acetic acid sodium

Traditional Name

acetic acid dextrose sodium

SMILES

[Na].CC(O)=O.OCC(O)C(O)C(O)C(O)C=O

InChI Identifier

InChI=1S/C6H12O6.C2H4O2.Na/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;/h1,3-6,8-12H,2H2;1H3,(H,3,4);

InChI Key

DPXJVFZANSGRMM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Medium-chain aldehyde
Beta-hydroxy aldehyde
Alpha-hydroxyaldehyde
Secondary alcohol
Organic alkali metal salt
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Organic salt
Primary alcohol
Carbonyl group
Aldehyde
Alcohol
Aliphatic acyclic 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	261 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3.6	ChemAxon
logS	0.16	ALOGPS
pKa (Strongest Acidic)	12.26	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	37.35 m³·mol⁻¹	ChemAxon
Polarizability	16.24 Å³	ChemAxon
Number of Rings	0	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	splash10-014i-0090000000-1b9e67a4a1500fdbe133	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-1b9e67a4a1500fdbe133	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0090000000-1b9e67a4a1500fdbe133	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-801aedf96d5c7f50f0af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-801aedf96d5c7f50f0af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0090000000-801aedf96d5c7f50f0af	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

6328154

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

CARBOXYMETHYL CELLULOSE (CHEM005006)

Structure for CHEM005006: CARBOXYMETHYL CELLULOSE