PARAFORMALDEHYDE
General Information
| Mainterm | PARAFORMALDEHYDE |
| CAS Reg.No.(or other ID) | 30525-89-4 |
| Regnum |
175.105 176.170 177.1210 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 712 |
| IUPAC Name | formaldehyde |
| InChI | InChI=1S/CH2O/c1-2/h1H2 |
| InChI Key | WSFSSNUMVMOOMR-UHFFFAOYSA-N |
| Canonical SMILES | C=O |
| Molecular Formula | H2CO |
| Wikipedia | formaldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 30.026 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 2.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A 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 A A A A A A A A E g A A A A A A A A A A A A I A A A A A A A A I 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 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 A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 30.011 |
| Exact Mass | 30.011 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 2 |
| 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+ | 0.9820 |
| Human Intestinal Absorption | HIA+ | 0.9757 |
| Caco-2 Permeability | Caco2+ | 0.7834 |
| P-glycoprotein Substrate | Non-substrate | 0.8663 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9633 |
| Non-inhibitor | 0.9831 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9145 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4617 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8628 |
| CYP450 2D6 Substrate | Non-substrate | 0.9157 |
| CYP450 3A4 Substrate | Non-substrate | 0.8203 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8503 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9662 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9735 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9531 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9770 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9443 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9573 |
| Non-inhibitor | 0.9823 | |
| AMES Toxicity | AMES toxic | 0.6450 |
| Carcinogens | Carcinogens | 0.6567 |
| Fish Toxicity | High FHMT | 0.7216 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8773 |
| Honey Bee Toxicity | High HBT | 0.8071 |
| Biodegradation | Ready biodegradable | 0.7562 |
| Acute Oral Toxicity | II | 0.7606 |
| Carcinogenicity (Three-class) | Non-required | 0.7138 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.6503 | LogS |
| Caco-2 Permeability | 1.6527 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5082 | LD50, mol/kg |
| Fish Toxicity | 0.3638 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6879 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Carbonyl compounds |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as carbonyl compounds. These are organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group. |
From ClassyFire