GERANIC ACID
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | GERANIC ACID |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 459-80-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5275520 |
| IUPAC Name | (2E)-3,7-dimethylocta-2,6-dienoic acid |
| InChI | InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+ |
| InChI Key | ZHYZQXUYZJNEHD-VQHVLOKHSA-N |
| Canonical SMILES | CC(=CCCC(=CC(=O)O)C)C |
| Molecular Formula | C10H16O2 |
| Wikipedia | (2E)-geranic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 168.236 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 208.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 A A A A A A A A A A A A A A A A A G g A A C A A A D A C A g A A C C A A A A g C I A i D S C A A A A A A g A A A A C A A A A E g A B A I A A Q A A E A A A g A A I E Q I 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 A A A A A A A A A = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 168.115 |
| Exact Mass | 168.115 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| 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 | 1 |
| 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+ | 0.9480 |
| Human Intestinal Absorption | HIA+ | 0.9598 |
| Caco-2 Permeability | Caco2+ | 0.7178 |
| P-glycoprotein Substrate | Non-substrate | 0.6410 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9261 |
| Non-inhibitor | 0.7483 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8984 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3870 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7671 |
| CYP450 2D6 Substrate | Non-substrate | 0.8934 |
| CYP450 3A4 Substrate | Substrate | 0.5163 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8498 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8832 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9370 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9162 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9690 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8641 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9397 |
| Non-inhibitor | 0.9574 | |
| AMES Toxicity | Non AMES toxic | 0.9518 |
| Carcinogens | Non-carcinogens | 0.5081 |
| Fish Toxicity | High FHMT | 0.8801 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9884 |
| Honey Bee Toxicity | High HBT | 0.8299 |
| Biodegradation | Ready biodegradable | 0.9164 |
| Acute Oral Toxicity | III | 0.8193 |
| Carcinogenicity (Three-class) | Non-required | 0.6650 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1823 | LogS |
| Caco-2 Permeability | 1.4723 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6892 | LD50, mol/kg |
| Fish Toxicity | 1.4838 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0885 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic monoterpenoid - Medium-chain fatty acid - Branched fatty acid - Methyl-branched fatty acid - Unsaturated fatty acid - Fatty acyl - Fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
From ClassyFire