2-オキソヘキサン二酸

2-Oxoadipic acid

HCID 71CAS 3184-35-8

基本情報

標準SMILES: O=C(O)CCCC(=O)C(=O)O
InChIKey: FGSBNBBHOZHUBO-UHFFFAOYSA-N
分子式: C6H8O5
平均分子量: 160.12 g/mol
単同位体質量: 160.03717336

概要

2-oxoadipic acid is an oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 2. It has a role as a mouse metabolite and a human urinary metabolite. It is functionally related to an adipic acid. It is a conjugate acid of a 2-oxoadipate(2-).

名称と識別子

優先名称: 2-Oxoadipic acid
IUPAC: 2-oxohexanedioic acid
現地名: 2-オキソヘキサン二酸
英語名: 2-Oxoadipic acid, 98
分子式: C6H8O5
分子量: 160.12

名称と別名

2-Oxoadipic acid2-Oxohexanedioic acid3184-35-8Oxoadipic acidalpha-Ketoadipic acid2-oxoadipate2-Ketoadipic acidHexanedioic acid, 2-oxo-2-ketoadipatealpha-Oxoadipic acidalpha-ketoadipate2-keto-adipate

名称をさらに表示

2-オキソヘキサン二酸α-ケトアジピン酸オキソアジピン酸2-オキソアジピン酸2-oxoadipicaciA-KETOADIPIC ACIDalpha-ketoadipicacid2-Oxoadipic acid, 98

2-oxohexanedionic acidBB72FKL1M2DTXSID20185702CHEBI:15753RefChem:857770DTXCID201081932-Oxo-hexanedioic acidOxoadipate

データベース識別子

CAS: 3184-35-8
PubChem CID: 71
DTXSID: DTXSID20185702
ChEBI: CHEBI:15753
UNII: BB72FKL1M2
EC Number: 636-531-5
Nikkaji: J39.063A

物性

構造計算による物性

XLogP: -0.5
極性表面積: 91.7 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 5
重原子数: 11
形式電荷: 0
複雑度: 183

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]

Melting Point127 °C

Physical DescriptionSolid

Collision Cross Section · 3 件

132.2 Å² [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

129.65 Å² [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

132.6 Å² [M-2H+Na]-

物理化学的性質

融点: 123 · 123-125 °C(lit.)
沸点: 364.3 · 364.3±25.0 °C(Predicted)
比重(密度): 1.405 · 1.405±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: 250 mg/ml, · Water: 250 mg/ml, sonicated
外見: A solid
酸解離定数(Pka): 2.53 · 2.53±0.54(Predicted)
色: Off-white to light yellow
InChI: 1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
InChIKey: FGSBNBBHOZHUBO-UHFFFAOYSA-N
SMILES: OC(=O)CCCC(=O)C(O)=O
LogP: -1.22 · -1.220 (est)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationHexanedioic acid, 2-oxo-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

毒性情報

Health EffectsChronically high levels of oxoadipic acid are associated with at least 2 inborn errors of metabolism including: 2-aminoadipic and 2-oxoadipic aciduria.

Toxicity SummaryIn the matrix of mitochondria, 2-oxoadipate is decarboxylated to glutaryl-CoA by the 2-oxoadipate dehydrogenase complex and then converted to acetyl-CoA. Accumulation of oxoadipic acid in the body has been shown to be toxic.

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

安全データ

wgk: 1
hs_code: 29183000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsMitochondria

Metabolite Pathways2-aminoadipic 2-oxoadipic aciduria

用途と製造

UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.

上流・下流製品情報

下流製品

3-アミノヘキサン二酸

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