6,6'-Dihydroxy-5,5'-dimethoxy-biphenyl-3,3'-dicarbaldehyde
Relevant Data
Food Additives Approved in the United States:
General Information
| Chemical name | 6,6'-Dihydroxy-5,5'-dimethoxy-biphenyl-3,3'-dicarbaldehyde |
| CAS number | 2092-49-1 |
| JECFA number | 1881 |
| Flavouring type | substances |
| FL No. | 05.221 |
| 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 | 95086 |
| IUPAC Name | 3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde |
| InChI | InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3 |
| InChI Key | NSTQUZVZBUTVPY-UHFFFAOYSA-N |
| Canonical SMILES | COC1=C(C(=CC(=C1)C=O)C2=CC(=CC(=C2O)OC)C=O)O |
| Molecular Formula | C16H14O6 |
| Wikipedia | divanillin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 302.282 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Complexity | 351.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 4 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 w Y A A A A A A A A A A B Q A A A G g A A C A A A D A S g m A I y B o A A B g C I A i h S g A A C C A A k I A A A i A E G i M g N J j K G N R q A c S M k w B E L u Y f K 7 P z O o A A D A A A I Q A B A A A Y A A B C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 93.1 |
| Monoisotopic Mass | 302.079 |
| Exact Mass | 302.079 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.5659 |
| Human Intestinal Absorption | HIA+ | 0.9840 |
| Caco-2 Permeability | Caco2+ | 0.7817 |
| P-glycoprotein Substrate | Non-substrate | 0.5162 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7090 |
| Inhibitor | 0.7242 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8980 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9367 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7711 |
| CYP450 2D6 Substrate | Non-substrate | 0.8765 |
| CYP450 3A4 Substrate | Non-substrate | 0.5486 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7116 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6647 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8021 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7685 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8634 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5450 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9866 |
| Non-inhibitor | 0.8161 | |
| AMES Toxicity | Non AMES toxic | 0.9709 |
| Carcinogens | Non-carcinogens | 0.8321 |
| Fish Toxicity | High FHMT | 0.9808 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9888 |
| Honey Bee Toxicity | High HBT | 0.6162 |
| Biodegradation | Not ready biodegradable | 0.8663 |
| Acute Oral Toxicity | III | 0.7451 |
| Carcinogenicity (Three-class) | Non-required | 0.5894 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4830 | LogS |
| Caco-2 Permeability | 0.8298 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3403 | LD50, mol/kg |
| Fish Toxicity | 0.8418 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3931 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Biphenyls and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Biphenyls and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Biphenyl - Methoxyphenol - Hydroxybenzaldehyde - Anisole - Benzaldehyde - Benzoyl - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Phenol - Aryl-aldehyde - Ether - Organooxygen compound - Organic oxygen compound - Organic oxide - Aldehyde - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. |
From ClassyFire