INDANTHRENE BLUE RS
General Information
| Synonyms: | CI VAT BLUE 4, EEC SERIAL No. E130 |
| Chemical Names: | N,N-DIHYDRO-1,1,1',2'-ANTHRAQUINONE-AZINE |
| CAS number: | 81-77-6 |
| Functional Class: |
Food Additives COLOUR |
From apps.who.int
Evaluations
| Evaluation year: | 1974 |
| ADI: | NO ADI ALLOCATED |
| Meeting: | 28 |
| Specs Code: | W |
| Comments: | Previous temporary ADI withdrawn |
| Report: | NMRS 54/TRS 557-JECFA 18/17 |
| Tox Monograph: | FAS 6/NMRS 54A-JECFA 18/93 |
| Specification: | WITHDRAWN (1984) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6690 |
| IUPAC Name | |
| InChI | InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h1-12,29-30H |
| InChI Key | UHOKSCJSTAHBSO-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C(N4)C=CC6=C5C(=O)C7=CC=CC=C7C6=O |
| Molecular Formula | C28H14N2O4 |
| Wikipedia | indanthrene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 442.43 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 0 |
| Complexity | 857.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 7 O 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 8 Y M G D A A A A A A D x V A A A H g A Q A A A A D A y B m A A w w I L A A A C I A q R S Q A C C A A A l A g A I i A E A d M g I Y H r A l Z G U I Y h g k A D I y c c d i c C e i A A A Q A A S A C C Q A A S A A C Q A Q A A A A A A A A A = = |
| Topological Polar Surface Area | 92.3 |
| Monoisotopic Mass | 442.095 |
| Exact Mass | 442.095 |
| XLogP3 | None |
| XLogP3-AA | 4.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| 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+ | 0.7855 |
| Human Intestinal Absorption | HIA+ | 0.9245 |
| Caco-2 Permeability | Caco2- | 0.6919 |
| P-glycoprotein Substrate | Substrate | 0.5617 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9287 |
| Non-inhibitor | 0.9835 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8820 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6892 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8818 |
| CYP450 2D6 Substrate | Non-substrate | 0.7929 |
| CYP450 3A4 Substrate | Non-substrate | 0.7248 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5407 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9080 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8356 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9492 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8987 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9011 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9331 |
| Non-inhibitor | 0.8462 | |
| AMES Toxicity | Non AMES toxic | 0.7960 |
| Carcinogens | Non-carcinogens | 0.9556 |
| Fish Toxicity | High FHMT | 0.8954 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9345 |
| Honey Bee Toxicity | Low HBT | 0.6366 |
| Biodegradation | Not ready biodegradable | 0.9693 |
| Acute Oral Toxicity | III | 0.7052 |
| Carcinogenicity (Three-class) | Non-required | 0.6358 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7739 | LogS |
| Caco-2 Permeability | 0.3946 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1792 | LD50, mol/kg |
| Fish Toxicity | 1.4278 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3710 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazanaphthalenes |
| Subclass | Benzodiazines |
| Intermediate Tree Nodes | Quinoxalines |
| Direct Parent | Phenazines and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenazine - Anthracene - Benzenoid - Pyrazine - Heteroaromatic compound - Vinylogous amide - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring. |
From ClassyFire