HYDROGEN
General Information
| Mainterm | HYDROGEN |
| CAS Reg.No.(or other ID) | 1333-74-0 |
| Regnum |
177.2800 176.180 176.210 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 783 |
| IUPAC Name | molecular hydrogen |
| InChI | InChI=1S/H2/h1H |
| InChI Key | UFHFLCQGNIYNRP-UHFFFAOYSA-N |
| Canonical SMILES | [HH] |
| Molecular Formula | H2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 2.016 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 0.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q 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 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 A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 2.016 |
| Exact Mass | 2.016 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 0 |
| 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+ | 0.9756 |
| Human Intestinal Absorption | HIA+ | 0.9838 |
| Caco-2 Permeability | Caco2+ | 0.7687 |
| P-glycoprotein Substrate | Non-substrate | 0.8815 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9808 |
| Non-inhibitor | 0.9860 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9111 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5904 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8466 |
| CYP450 2D6 Substrate | Non-substrate | 0.8294 |
| CYP450 3A4 Substrate | Non-substrate | 0.8231 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9010 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9515 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9770 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9688 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9895 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8864 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9547 |
| Non-inhibitor | 0.9766 | |
| AMES Toxicity | Non AMES toxic | 0.9757 |
| Carcinogens | Carcinogens | 0.6775 |
| Fish Toxicity | Low FHMT | 0.6187 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6893 |
| Honey Bee Toxicity | High HBT | 0.8392 |
| Biodegradation | Ready biodegradable | 0.7343 |
| Acute Oral Toxicity | III | 0.5824 |
| Carcinogenicity (Three-class) | Warning | 0.4936 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9500 | LogS |
| Caco-2 Permeability | 1.6374 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9304 | LD50, mol/kg |
| Fish Toxicity | 1.5562 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7997 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Other non-metal organides |
| Subclass | Other non-metal hydrides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Other non-metal hydrides |
| Alternative Parents |
|
| Molecular Framework | Not available |
| Substituents | Other non-metal hydride |
| Description | This compound belongs to the class of inorganic compounds known as other non-metal hydrides. These are inorganic compounds in which the heaviest atom bonded to a hydrogen atom is belongs to the class of 'other non-metals'. |
From ClassyFire