CARBOXYMETHYL CELLULOSE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | CARBOXYMETHYL CELLULOSE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 9000-11-7 |
| Regnum |
175.105 175.300 182.70 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24748 |
| IUPAC Name | acetic acid;2,3,4,5,6-pentahydroxyhexanal |
| InChI | 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 |
| Canonical SMILES | CC(=O)O.C(C(C(C(C(C=O)O)O)O)O)O |
| Molecular Formula | C8H16O8 |
| Wikipedia | carboxymethyl cellulose |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 240.208 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 5 |
| Complexity | 169.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w P A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A C B S g g A I C C A A A A g A I A A i Q i A I A A A A A A A A A A A F A A A A B E B Y A A A A A Q A A F I A A B A A H K b A R A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 156.0 |
| Monoisotopic Mass | 240.085 |
| Exact Mass | 240.085 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6086 |
| Human Intestinal Absorption | HIA+ | 0.5724 |
| Caco-2 Permeability | Caco2- | 0.8918 |
| P-glycoprotein Substrate | Non-substrate | 0.6229 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9613 |
| Non-inhibitor | 0.9659 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9515 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7464 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8183 |
| CYP450 2D6 Substrate | Non-substrate | 0.8871 |
| CYP450 3A4 Substrate | Non-substrate | 0.7006 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9319 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9342 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9471 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9599 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9251 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9889 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9888 |
| Non-inhibitor | 0.9497 | |
| AMES Toxicity | Non AMES toxic | 0.8969 |
| Carcinogens | Non-carcinogens | 0.8343 |
| Fish Toxicity | Low FHMT | 0.7059 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9400 |
| Honey Bee Toxicity | High HBT | 0.5814 |
| Biodegradation | Ready biodegradable | 0.9732 |
| Acute Oral Toxicity | IV | 0.5403 |
| Carcinogenicity (Three-class) | Non-required | 0.8169 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.6046 | LogS |
| Caco-2 Permeability | -0.7032 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2504 | LD50, mol/kg |
| Fish Toxicity | 2.8537 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0276 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Intermediate Tree Nodes | Monosaccharides |
| Direct Parent | Hexoses |
| Alternative Parents | |
| Molecular Framework | Not available |
| 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 |
| Description | This compound 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. |
From ClassyFire