Diphosphoric acid
General Information
| Mainterm | Diphosphoric acid |
| CAS Reg.No.(or other ID) | 2466-09-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 1023 |
| IUPAC Name | phosphono dihydrogen phosphate |
| InChI | InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6) |
| InChI Key | XPPKVPWEQAFLFU-UHFFFAOYSA-N |
| Canonical SMILES | OP(=O)(O)OP(=O)(O)O |
| Molecular Formula | H4O7P2 |
| Wikipedia | pyrophosphoric acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 177.973 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 2 |
| Complexity | 147.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y A A O A 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 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 | 124.0 |
| Monoisotopic Mass | 177.943 |
| Exact Mass | 177.943 |
| XLogP3 | None |
| XLogP3-AA | -3.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9518 |
| Human Intestinal Absorption | HIA- | 0.9477 |
| Caco-2 Permeability | Caco2- | 0.8422 |
| P-glycoprotein Substrate | Non-substrate | 0.8100 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9491 |
| Non-inhibitor | 0.9675 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9541 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7557 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8034 |
| CYP450 2D6 Substrate | Non-substrate | 0.8493 |
| CYP450 3A4 Substrate | Non-substrate | 0.7389 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9279 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9272 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9062 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9365 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9741 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9111 |
| Non-inhibitor | 0.9519 | |
| AMES Toxicity | Non AMES toxic | 0.8874 |
| Carcinogens | Carcinogens | 0.5815 |
| Fish Toxicity | Low FHMT | 0.7026 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6969 |
| Honey Bee Toxicity | High HBT | 0.7868 |
| Biodegradation | Not ready biodegradable | 0.7265 |
| Acute Oral Toxicity | III | 0.7765 |
| Carcinogenicity (Three-class) | Non-required | 0.5979 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1112 | LogS |
| Caco-2 Permeability | -1.0909 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2294 | LD50, mol/kg |
| Fish Toxicity | 1.6208 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2841 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Non-metal oxoanionic compounds |
| Subclass | Non-metal pyrophosphates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Non-metal pyrophosphates |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Non-metal pyrophosphate - Inorganic oxide |
| Description | This compound belongs to the class of inorganic compounds known as non-metal pyrophosphates. These are inorganic non-metallic compounds containing a pyrophosphate as its largest oxoanion. |
From ClassyFire
Targets
- General Function:
- Magnesium ion binding
- Specific Function:
- Plays an important role in the de novo pathway of purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP.
- Gene Name:
- purA
- Uniprot ID:
- Q83P33
- Molecular Weight:
- 47314.555 Da
- General Function:
- Nad+ synthase activity
- Specific Function:
- Catalyzes a key step in NAD biosynthesis, transforming deamido-NAD into NAD by a two-step reaction.
- Gene Name:
- nadE
- Uniprot ID:
- P18843
- Molecular Weight:
- 30636.56 Da
- General Function:
- Catalyzes the reversible phosphorylation of deoxythymidine monophosphate (dTMP) to deoxythymidine diphosphate (dTDP), using ATP as its preferred phosphoryl donor. Situated at the junction of both de novo and salvage pathways of deoxythymidine triphosphate (dTTP) synthesis, is essential for DNA synthesis and cellular growth. Has a broad specificity for nucleoside triphosphates, being highly active with ATP or dATP as phosphate donors, and less active with ITP, GTP, CTP and UTP.
- Specific Function:
- Atp binding
- Gene Name:
- tmk
- Uniprot ID:
- P9WKE1
- Molecular Weight:
- 22634.285 Da
- General Function:
- Virion binding
- Specific Function:
- This receptor binds the ferrichrome-iron ligand. It interacts with the TonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor for bacteriophage T5 as well as T1, phi80 and colicin M. Binding of T5 triggers the opening of a high conductance ion channel. Can also transport the antibiotic albomycin.
- Gene Name:
- fhuA
- Uniprot ID:
- P06971
- Molecular Weight:
- 82181.75 Da
- General Function:
- Metal ion binding
- Gene Name:
- ispA
- Uniprot ID:
- P22939
- Molecular Weight:
- 32159.22 Da
- General Function:
- Metal ion binding
- Specific Function:
- Catalyzes the 1,3-allylic rearrangement of the homoallylic substrate isopentenyl (IPP) to its highly electrophilic allylic isomer, dimethylallyl diphosphate (DMAPP).
- Gene Name:
- idi
- Uniprot ID:
- Q46822
- Molecular Weight:
- 20508.085 Da
From T3DB