DIHYDROGEN PHOSPHATE
General Information
| Mainterm | DIHYDROGEN PHOSPHATE |
| CAS Reg.No.(or other ID) | 14066-20-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 1003 |
| IUPAC Name | dihydrogen phosphate |
| InChI | InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1 |
| InChI Key | NBIIXXVUZAFLBC-UHFFFAOYSA-M |
| Canonical SMILES | OP(=O)(O)[O-] |
| Molecular Formula | H2PO4(-) |
| Wikipedia | dihydrogen phosphate ion |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 96.986 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 49.8 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A O 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 A A C C A A A A A A A A A A A A A A A B A A Q A A 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 A A A A A 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 | 80.6 |
| Monoisotopic Mass | 96.969 |
| Exact Mass | 96.969 |
| XLogP3 | None |
| XLogP3-AA | -2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | -1 |
| Heavy Atom Count | 5 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9207 |
| Human Intestinal Absorption | HIA- | 0.9770 |
| Caco-2 Permeability | Caco2- | 0.7879 |
| P-glycoprotein Substrate | Non-substrate | 0.8476 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9826 |
| Non-inhibitor | 0.9914 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9565 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7720 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7927 |
| CYP450 2D6 Substrate | Non-substrate | 0.8404 |
| CYP450 3A4 Substrate | Non-substrate | 0.7313 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9194 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9058 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9299 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9126 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9441 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9794 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9063 |
| Non-inhibitor | 0.9560 | |
| AMES Toxicity | Non AMES toxic | 0.9246 |
| Carcinogens | Carcinogens | 0.5888 |
| Fish Toxicity | Low FHMT | 0.7571 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7796 |
| Honey Bee Toxicity | High HBT | 0.7666 |
| Biodegradation | Ready biodegradable | 0.5362 |
| Acute Oral Toxicity | III | 0.8068 |
| Carcinogenicity (Three-class) | Non-required | 0.6076 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1147 | LogS |
| Caco-2 Permeability | -0.5564 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8817 | LD50, mol/kg |
| Fish Toxicity | 1.9074 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6742 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Non-metal oxoanionic compounds |
| Subclass | Non-metal phosphates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Non-metal phosphates |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Non-metal phosphate - Inorganic oxide |
| Description | This compound belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion. |
From ClassyFire