Dianthramid B
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Dianthramid B |
| CAS number | 579-93-1 |
| JECFA number | 1552 |
| Flavouring type | substances |
| FL No. | 16.087 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 68482 |
| IUPAC Name | 2-benzamidobenzoic acid |
| InChI | InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18) |
| InChI Key | WXVLIIDDWFGYCV-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)O |
| Molecular Formula | C14H11NO3 |
| Wikipedia | N-benzoylanthranilate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 241.246 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 310.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y 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 Y A A A A A A A A A A B Q A A A H g A Q C A A A D A i B m A A w y I L A A g C I A i X S W A C C A A A l A g A I i A E A b M g I J j r A l Z G E c Y h m 1 A H I 2 c e Y y C C O A A A A A A A C A A A A A A A A A A Q A A A A A A A A A A A = = |
| Topological Polar Surface Area | 66.4 |
| Monoisotopic Mass | 241.074 |
| Exact Mass | 241.074 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9477 |
| Human Intestinal Absorption | HIA+ | 0.7832 |
| Caco-2 Permeability | Caco2+ | 0.6440 |
| P-glycoprotein Substrate | Non-substrate | 0.8541 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9108 |
| Non-inhibitor | 0.9427 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9477 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8540 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7175 |
| CYP450 2D6 Substrate | Non-substrate | 0.8924 |
| CYP450 3A4 Substrate | Non-substrate | 0.7277 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5533 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7863 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9569 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9066 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9724 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9087 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9933 |
| Non-inhibitor | 0.9131 | |
| AMES Toxicity | Non AMES toxic | 0.9160 |
| Carcinogens | Non-carcinogens | 0.7099 |
| Fish Toxicity | High FHMT | 0.8756 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6537 |
| Honey Bee Toxicity | Low HBT | 0.8889 |
| Biodegradation | Ready biodegradable | 0.5568 |
| Acute Oral Toxicity | IV | 0.6818 |
| Carcinogenicity (Three-class) | Non-required | 0.7426 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5981 | LogS |
| Caco-2 Permeability | 1.1350 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4765 | LD50, mol/kg |
| Fish Toxicity | 1.6303 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0294 | 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 | Not available |
| Direct Parent | Benzoic acids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoic acid - Benzoyl - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. |
From ClassyFire