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HCID 3053作成日：2026年10月27日

Diethylenetriaminepentaacetic acid

識別子と物理属性

CAS No.	67-43-6
分子式	C14H23N3O10
平均分子量	393.35 g/mol
単同位体質量	393.13834394 g/mol
SMILES	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIKey	QPCDCPDFJACHGM-UHFFFAOYSA-N
PubChem CID	3053
ChEMBL	CHEMBL780
ChEBI	CHEBI:35739
EC No.	200-652-8
DTXSID	DTXSID2023434

化学・物理的性質

XLogP	-8.5
極性表面積	196
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
物質分類	Other Uses -> Chelating Agents
医薬品	PharmaceuticalsPharmaceuticals -> Listed in ZINC15
化粧品	Cosmetic ingredients (Pentetic Acid) -> CIR (Cosmetic Ingredient Review)Chelating
溶解度	Highly soluble
沸点	Decomposes721.1±60.0 °C(Predicted)
融点	219-220 ºC219 °C
Physical Description	CBIDry PowderWhite to off-white solid[Acros Organics MSDS]
Dissociation Constants	pentabasic (1.5-10.6)
Collision Cross Section	180.2 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]
密度	1.545±0.06 g/cm3(Predicted)
pKa（酸解離定数）	1.48±0.10(Predicted)

安全性と法規制

GHS 分類	DangerH319: 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.H319 (98.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
規制情報	Chemical: Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-Hazard Traits - Reproductive ToxicityGlycine, 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)Status: Active Update: 24-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/13561Pentetic acid: Does not have an individual approval but may be used under an appropriate group standard
有害性の概要	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 4Acute toxicity (Inhalation: Dusts and mists) - Category 4Repr. 1B
Protective Action Criteria (PAC)	3.5 [mg/m3]39 [mg/m3]230 [mg/m3]
有害作用	Reproductive Toxin - A chemical that is toxic to the reproductive system, including defects in the progeny and injury to male or female reproductive function. Reproductive toxicity includes developmental effects. See Guidelines for Reproductive Toxicity Risk Assessment.
毒性の概要

CAS No.

67-43-6

分子式

C14H23N3O10

平均分子量

393.35 g/mol

単同位体質量

393.13834394 g/mol

SMILES

O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O

InChIKey

QPCDCPDFJACHGM-UHFFFAOYSA-N

PubChem CID

3053

ChEMBL

CHEMBL780

ChEBI

CHEBI:35739

EC No.

200-652-8

DTXSID

DTXSID2023434

化学・物理的性質

XLogP

-8.5

極性表面積

196

水素結合供与体数

水素結合受容体数

回転可能結合数

重原子数

形式電荷

複雑度

481

物質分類

Other Uses -> Chelating Agents

医薬品

PharmaceuticalsPharmaceuticals -> Listed in ZINC15

化粧品

Cosmetic ingredients (Pentetic Acid) -> CIR (Cosmetic Ingredient Review)Chelating

溶解度

Highly soluble

沸点

Decomposes721.1±60.0 °C(Predicted)

融点

219-220 ºC219 °C

Physical Description

CBIDry PowderWhite to off-white solid[Acros Organics MSDS]

Dissociation Constants

pentabasic (1.5-10.6)

Collision Cross Section

180.2 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]

密度

1.545±0.06 g/cm3(Predicted)

pKa（酸解離定数）

1.48±0.10(Predicted)

安全性と法規制

GHS 分類

DangerH319: 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.H319 (98.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

規制情報

Chemical: Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-Hazard Traits - Reproductive ToxicityGlycine, 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)Status: Active Update: 24-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/13561Pentetic acid: Does not have an individual approval but may be used under an appropriate group standard

有害性の概要

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 4Acute toxicity (Inhalation: Dusts and mists) - Category 4Repr. 1B

Protective Action Criteria (PAC)

3.5 [mg/m3]39 [mg/m3]230 [mg/m3]

有害作用

Reproductive Toxin - A chemical that is toxic to the reproductive system, including defects in the progeny and injury to male or female reproductive function. Reproductive toxicity includes developmental effects. See Guidelines for Reproductive Toxicity Risk Assessment.

毒性の概要