DULCIN--PROHIBITED
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | DULCIN--PROHIBITED |
| Doc Type | BAN |
| CAS Reg.No.(or other ID) | 150-69-6 |
| Regnum |
189.145 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9013 |
| IUPAC Name | (4-ethoxyphenyl)urea |
| InChI | InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12) |
| InChI Key | GGLIEWRLXDLBBF-UHFFFAOYSA-N |
| Canonical SMILES | CCOC1=CC=C(C=C1)NC(=O)N |
| Molecular Formula | C9H12N2O2 |
| Wikipedia | dulcin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 180.207 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 165.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z 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 H g A Q A A A A C A y h k A I z x o L A B A C I A C R C U A C C C A A h I g A I i A A G b I i M J i L E s Z u G O C j k 1 B N I 6 C e w Q A A A A E A A A A A A A A A A g A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 64.4 |
| Monoisotopic Mass | 180.09 |
| Exact Mass | 180.09 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9624 |
| Human Intestinal Absorption | HIA+ | 0.9958 |
| Caco-2 Permeability | Caco2- | 0.5134 |
| P-glycoprotein Substrate | Non-substrate | 0.7004 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9594 |
| Non-inhibitor | 0.9730 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8829 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7495 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7450 |
| CYP450 2D6 Substrate | Non-substrate | 0.5154 |
| CYP450 3A4 Substrate | Non-substrate | 0.6766 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7547 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8849 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9431 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6172 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9581 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7521 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9214 |
| Non-inhibitor | 0.9543 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.7386 |
| Fish Toxicity | Low FHMT | 0.6027 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9406 |
| Honey Bee Toxicity | Low HBT | 0.6207 |
| Biodegradation | Not ready biodegradable | 0.7060 |
| Acute Oral Toxicity | III | 0.7872 |
| Carcinogenicity (Three-class) | Warning | 0.5293 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2324 | LogS |
| Caco-2 Permeability | 1.0264 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7820 | LD50, mol/kg |
| Fish Toxicity | 2.1314 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1975 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | N-phenylureas |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-phenylureas |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | N-phenylurea - Phenol ether - Phenoxy compound - Alkyl aryl ether - Urea - Carbonic acid derivative - Ether - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. |
From ClassyFire