Pyrophosphoric acid

HCID 1023CAS 14000-31-8

基本情報

標準SMILES: O=P(O)(O)OP(=O)(O)O
InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-N
分子式: H4O7P2
平均分子量: 177.98 g/mol
単同位体質量: 177.94322646

名称と識別子

優先名称: Pyrophosphoric acid
IUPAC: phosphono dihydrogen phosphate

名称と別名

Diphosphoric acidPyrophosphoric acid2466-09-3phosphono dihydrogen phosphate(phosphonooxy)phosphonic acid4E862E7GRQH4P2O7CHEBI:29888DTXSID4075035RefChem:55955DTXCID4037118219-574-0

名称をさらに表示

hydron;phosphonato phosphateDiphosphorsaeurePhosphonooxyphosphonic acidPyrophosphoric Acid (Technical Grade)33943-49-6PPVPyrophosphorsaeureacide diphosphorique

データベース識別子

CAS: 14000-31-8、2466-09-3、33943-49-6
PubChem CID: 1023
DTXSID: DTXSID4075035
ChEMBL: CHEMBL1160571
ChEBI: CHEBI:29888
UNII: 4E862E7GRQ
EC Number: 219-574-0
Nikkaji: J43.595C

物性

構造計算による物性

XLogP: -3.2
極性表面積: 124 Å²
水素結合供与体数: 4
水素結合受容体数: 7
回転可能結合数: 2
重原子数: 9
形式電荷: 0
複雑度: 147

実験および物理化学的性質

Melting Point · 2 件

61 °C

Physical Description · 2 件

Hygroscopic solid; [Merck Index] Light yellow hygroscopic solid; [Acros Organics MSDS]

Solid

Collision Cross Section · 2 件

145.58 Å² [M+Na]+ [CCS Type: DT; Method: stepped-field]

144.7 Å² [M+Na]+

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302 (63.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (31.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 119 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 2 件

Chemical: Diphosphoric acid

Diphosphoric acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Polyphosphoric acids: Human health tier II assessment

Hazards SummaryCauses somnolence, ataxia, and dyspnea in oral lethal-dose studies of rats; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Acros Organics MSDS]

Hazard Classes and Categories · 2 件

Acute Tox. 4 (63.9%)；Skin Corr. 1B (100%)；Eye Dam. 1 (31.1%)

Acute toxicity - category 4；Skin corrosion - category 1

毒性情報

Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.

法規制情報

Regulatory Information · 2 件

Chemical: Diphosphoric acid

Diphosphoric acid: Does not have an individual approval but may be used under an appropriate group standard

化学と産業

薬理情報

Tissue LocationsEpidermis；Fibroblasts；Intestine；Neuron；Platelet；Prostate；Skeletal Muscle；Testis

Cellular LocationsCytoplasm；Endoplasmic reticulum；Mitochondria；Nucleus；Peroxisome

Metabolite Pathways · 1 件

2-Hydroxyglutric Aciduria (D And L Form)；27-Hydroxylase Deficiency；3-Phosphoglycerate dehydrogenase deficiency；4-Hydroxybutyric Aciduria/Succinic Semialdehyde Dehydrogenase Deficiency；Abacavir Action Pathway；Acylcarnitine (13Z,16Z)-Hexacosa-13,16-dienoylcarnitine；Acylcarnitine (17Z)-Hexacos-17-enoylcarnitine；Acylcarnitine (2S,3R)-3-Hydroxy-2-methylbutanoylcarnitine；Acylcarnitine (7Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-7,9,12,15,18,21-hexaenoylcarnitine；Acylcarnitine 3-Hydroxydecanoylcarnitine；Total 25388 pathways, visit the HMDB page for details