PHOSPHORIC ACID
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | PHOSPHORIC ACID |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7664-38-2 |
| Regnum |
175.300 178.3520 177.2260 178.1010 73.85 73.275 133.124 133.178 133.179 133.123 133.169 133.173 133.129 163.110 163.111 163.112 182.1073 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 1004 |
| IUPAC Name | phosphoric acid |
| InChI | InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) |
| InChI Key | NBIIXXVUZAFLBC-UHFFFAOYSA-N |
| Canonical SMILES | OP(=O)(O)O |
| Molecular Formula | H3PO4 |
| Wikipedia | phosphoric acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 97.994 |
| Hydrogen Bond Donor Count | 3 |
| 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 | 77.8 |
| Monoisotopic Mass | 97.977 |
| Exact Mass | 97.977 |
| XLogP3 | None |
| XLogP3-AA | -2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9247 |
| Human Intestinal Absorption | HIA- | 0.7893 |
| Caco-2 Permeability | Caco2- | 0.8094 |
| P-glycoprotein Substrate | Non-substrate | 0.8448 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9749 |
| Non-inhibitor | 0.9916 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9532 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7753 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7927 |
| CYP450 2D6 Substrate | Non-substrate | 0.8454 |
| CYP450 3A4 Substrate | Non-substrate | 0.7368 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9304 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9160 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9384 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9247 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9442 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9768 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9203 |
| Non-inhibitor | 0.9602 | |
| AMES Toxicity | Non AMES toxic | 0.9303 |
| Carcinogens | Carcinogens | 0.6126 |
| Fish Toxicity | Low FHMT | 0.7692 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7328 |
| Honey Bee Toxicity | High HBT | 0.7957 |
| Biodegradation | Not ready biodegradable | 0.7546 |
| Acute Oral Toxicity | III | 0.8267 |
| Carcinogenicity (Three-class) | Non-required | 0.6036 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0053 | LogS |
| Caco-2 Permeability | -0.5668 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7757 | LD50, mol/kg |
| Fish Toxicity | 1.9498 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6562 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | |
|---|---|
| Mechanism of Toxicity | |
| Metabolism | |
| Toxicity Values | |
| Lethal Dose | |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | |
| Health Effects | |
| Treatment | |
| Reference |
|
From T3DB
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
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner (PubMed:20074560). Isoform beta-cx lacks ligand binding ability and has no or only very low ere binding activity resulting in the loss of ligand-dependent transactivation ability. DNA-binding by ESR1 and ESR2 is rapidly lost at 37 degrees Celsius in the absence of ligand while in the presence of 17 beta-estradiol and 4-hydroxy-tamoxifen loss in DNA-binding at elevated temperature is more gradual.
- Gene Name:
- ESR2
- Uniprot ID:
- Q92731
- Molecular Weight:
- 59215.765 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
From T3DB