Butane-2,3-diol
General Information
| Chemical name | Butane-2,3-diol |
| CAS number | 513-85-9 |
| COE number | 10181 |
| Flavouring type | substances |
| FL No. | 02.133 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 262 |
| IUPAC Name | butane-2,3-diol |
| InChI | InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3 |
| InChI Key | OWBTYPJTUOEWEK-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(C)O)O |
| Molecular Formula | C4H10O2 |
| Wikipedia | butane-2,3-diol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 90.122 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 30.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C B S g g A I C A A A A A g 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 B E A A A A A A A Q A A A A A A B 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 = = |
| Topological Polar Surface Area | 40.5 |
| Monoisotopic Mass | 90.068 |
| Exact Mass | 90.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.7912 |
| Human Intestinal Absorption | HIA+ | 0.9630 |
| Caco-2 Permeability | Caco2- | 0.6533 |
| P-glycoprotein Substrate | Non-substrate | 0.7629 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9650 |
| Non-inhibitor | 0.9758 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9518 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6166 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8500 |
| CYP450 2D6 Substrate | Non-substrate | 0.8986 |
| CYP450 3A4 Substrate | Non-substrate | 0.7278 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9037 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8508 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9468 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9218 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9487 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9380 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9750 |
| Non-inhibitor | 0.9314 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.6154 |
| Fish Toxicity | Low FHMT | 0.8649 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7610 |
| Honey Bee Toxicity | High HBT | 0.7303 |
| Biodegradation | Ready biodegradable | 0.6614 |
| Acute Oral Toxicity | III | 0.7194 |
| Carcinogenicity (Three-class) | Non-required | 0.6890 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.9826 | LogS |
| Caco-2 Permeability | 0.6502 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2774 | LD50, mol/kg |
| Fish Toxicity | 3.9989 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.8720 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Polyols |
| Direct Parent | 1,2-diols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary alcohol - 1,2-diol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. |
From ClassyFire