CATALASE FROM BOVINE LIVER
General Information
| Chemical Names: | HYDROGEN-PEROXIDE: HYDROGEN-PEROXIDE OXIDOREDUCTASE (EC 1.11.1.6) |
| CAS number: | 9001-05-2 |
| Functional Class: |
Food Additives ENZYME_PREPARATION |
From apps.who.int
Evaluations
| Evaluation year: | 1971 |
| ADI: | NOT LIMITED |
| Meeting: | 15 |
| Specs Code: | N |
| Comments: | Use limited by good manufacturing practice |
| Report: | NMRS 50/TRS 488-JECFA 15/11 |
| Tox Monograph: | NOT PREPARED |
| Specification: | FAS 2/NMRS 50B-JECFA 15/6; COMPENDIUM/411; FAO JECFA Monographs 1 vol.1/361 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8434 |
| IUPAC Name | ethyl 4-hydroxybenzoate |
| InChI | InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 |
| InChI Key | NUVBSKCKDOMJSU-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C1=CC=C(C=C1)O |
| Molecular Formula | C9H10O3 |
| Wikipedia | ethylparaben |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.176 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 148.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M 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 w A A A A A A A A A A A B A A A A G g A A C A A A D A S g m A I y D o A A B g C I A i D S C A A C A A A k I A A I i A E G C M g I J j K C N R q C c Q A k w B E I u Y e I 7 C z O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 46.5 |
| Monoisotopic Mass | 166.063 |
| Exact Mass | 166.063 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7623 |
| Human Intestinal Absorption | HIA+ | 0.9962 |
| Caco-2 Permeability | Caco2+ | 0.8866 |
| P-glycoprotein Substrate | Non-substrate | 0.6663 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9298 |
| Non-inhibitor | 0.9513 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8624 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9320 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7745 |
| CYP450 2D6 Substrate | Non-substrate | 0.9123 |
| CYP450 3A4 Substrate | Non-substrate | 0.7058 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5392 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9528 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9700 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9016 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9721 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8670 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9456 |
| Non-inhibitor | 0.9622 | |
| AMES Toxicity | Non AMES toxic | 0.9434 |
| Carcinogens | Non-carcinogens | 0.7315 |
| Fish Toxicity | High FHMT | 0.7529 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9568 |
| Honey Bee Toxicity | High HBT | 0.8224 |
| Biodegradation | Ready biodegradable | 0.9063 |
| Acute Oral Toxicity | III | 0.8777 |
| Carcinogenicity (Three-class) | Non-required | 0.6027 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2875 | LogS |
| Caco-2 Permeability | 1.0546 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9148 | LD50, mol/kg |
| Fish Toxicity | 1.6309 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6049 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Benzoic acid esters - p-Hydroxybenzoic acid esters |
| Direct Parent | p-Hydroxybenzoic acid alkyl esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | P-hydroxybenzoic acid alkyl ester - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. |
From ClassyFire