Diethylenetriaminepentaacetic acid
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基本情報
- CAS
67-43-6- 標準SMILES
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O- InChIKey
QPCDCPDFJACHGM-UHFFFAOYSA-N- 分子式
- C14H23N3O10
- 平均分子量
- 393.35 g/mol
- 単同位体質量
- 393.13834394
概要
Pentetic acid is a pentacarboxylic acid. It has a role as a copper chelator. It is a conjugate acid of a pentetate(1-).
名称と識別子
- 優先名称
- Diethylenetriaminepentaacetic acid
- IUPAC
- 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
- 英語名
- DTPA
- 分子式
- C14H23N3O10
- 分子量
- 393.35
名称と別名
Pentetic aciddiethylenetriaminepentaacetic acid67-43-6DTPADetapacDetarexTitriplex VMonaquest CAIPerma kleerDabeersen 503CHEL 330 acidPenthanil
名称をさらに表示
Diethylenetriamine Pentaacetic AcidPenthamilChel DTPADissolvine DPentacarboxymethyldiethylenetriamineAcido penteticoAcide pentetique(Diethylenetrinitrilo)pentaacetic acid
データベース識別子
- CAS
67-43-6- PubChem CID
- 3053
- DTXSID
DTXSID2023434- ChEMBL
CHEMBL780- ChEBI
CHEBI:35739- UNII
- 7A314HQM0I
- EC Number
- 200-652-8
- Nikkaji
- J2.813D、J479.816C
物性
構造計算による物性補完中
- XLogP
- -8.5
- 極性表面積
- 196 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 13
- 回転可能結合数
- 16
- 重原子数
- 27
- 形式電荷
- 0
- 複雑度
- 481
実験および物理化学的性質
Chemical ClassesOther Uses -> Chelating Agents
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals
Cosmetics
Cosmetic ingredients (Pentetic Acid) -> CIR (Cosmetic Ingredient Review)
Chelating
SolubilityHighly soluble
Boiling PointDecomposes
Melting Point
219-220 ºC
219 °C
Physical Description
CBI; Dry Powder
White to off-white solid; [Acros Organics MSDS]
Dissociation Constantspentabasic (1.5-10.6)
Collision Cross Section180.2 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P203, P260, P261, P264+P265, P271, P280, P304+P340, P305+P351+P338, P317, P318, P319, P337+P317, P405, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for 1.3% (7 of 530) of reports.
Danger
H319 (98.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
危険有害性情報
Regulatory Information
Chemical: Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-
Hazard Traits - Reproductive Toxicity
Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: N-carboxymethyliminobis(ethylenenitrilo)tetra(acetic acid) (EC: 200-652-8)
Pentetic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
The calcium salt causes fetal death and teratogenic effects in mice (thought to be associated with the chelation of essential divalent cations such as zinc); [REPROTOX] Causes convulsions and chronic pulmonary edema in intraperitoneal lethal-dose studies of rats (LD50 = 587 mg/kg); [RTECS] An eye irritant; [Acros Organics MSDS] See Edetic acid.
Hazard Classes and Categories
Eye Irrit. 2 (98.7%)
Acute toxicity (inhalation) - category 4
Acute toxicity (Inhalation: Dusts and mists) - Category 4
Repr. 1B
安全と保護具
化学と産業
薬理情報
Protein BindingThe fast clearance and very short half-life of pentetic acid suggest that this compound is very unlikely to become bound to serum proteins to any significant extent. It is reported that DPTA is negligibly bound to alpha1-antitrypsin.
Pharmacodynamics
There are reports in vivo of low stability of complexes of DPTA with uranium and neptunium which is being reported to cause deposition of the radionuclides into the tissues. In the case of plutonium, some preclinical studies have shown a very high urine elimination efficacy 1 hour after initial contamination. This efficacy is conserved for approximately 24 hours while the radiocontaminant is circulating. When the radionuclide is inhaled, it has been reported a DPTA-induced reduction of even 98% of the lung deposits. It is important to consider that pentetic acid can bind directly to other trace metals in the body which can cause deficiencies.
Mechanism of Action
The calcium and zinc trisodium salts of DTPA achieve the therapeutical potential by exchanging calcium and zinc cations with transuranic radionuclides to form higher affinity complexes and then promote their elimination by glomerular filtration into the urine. DTPA as an acid acts in a very similar way by sequestering ions with its eight coordinate bond forming sites.
Biological Half-LifeIn preclinical studies, DTPA has been shown to present a very short half-life of 18.5-31.8 min after intravenous administration.
Metabolism/MetabolitesPentetic acid and its derivatives present a very minimal metabolism in the body.
FDA Pharmacological Classification
7A314HQM0I
PENTETIC ACID
Mechanisms of Action [MoA] - Lead Chelating Activity
Established Pharmacologic Class [EPC] - Lead Chelator
Pentetic acid is a Lead Chelator. The mechanism of action of pentetic acid is as a Lead Chelating Activity.
KIT FOR THE PREPARATION OF TECHNETIUM TC 99M PENTETATE
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