ContaminantDB: Croscarmellose

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:50:44 UTC

Update Date

2016-11-09 01:19:03 UTC

Accession Number

CHEM030361

Identification

Common Name

Croscarmellose

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₈H₁₆O₈

Average Molecular Mass

240.208 g/mol

Monoisotopic Mass

240.085 g/mol

CAS Registry Number

9000-11-06

IUPAC Name

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

Traditional Name

acetic acid; dextrose

SMILES

CC(O)=O.OCC(O)C(O)C(O)C(O)C=O

InChI Identifier

InChI=1S/C6H12O6.C2H4O2/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

VJHCJDRQFCCTHL-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
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aldehyde
Primary 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	splash10-0006-0090000000-5937b95171d59bf4cd2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-5937b95171d59bf4cd2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0090000000-5937b95171d59bf4cd2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-3b2eccb0be525bb07f81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-3b2eccb0be525bb07f81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0090000000-3b2eccb0be525bb07f81	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

HMDB0303567

FooDB ID

FDB015633

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

23138

ChEBI ID

Not Available

PubChem Compound ID

24748

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

Croscarmellose (CHEM030361)

Structure for CHEM030361: Croscarmellose