2-옥소아디핀산,98

2-Oxoadipic acid

HCID 71CAS 3184-35-8
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기본 정보

표준 SMILES
O=C(O)CCCC(=O)C(=O)O
InChIKey
FGSBNBBHOZHUBO-UHFFFAOYSA-N
분자식
C6H8O5
평균 분자량
160.12 g/mol
단동위원소 질량
160.03717336

개요

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-).

이름 및 식별자

우선 이름
2-Oxoadipic acid
IUPAC
2-oxohexanedioic acid
현지명
2-옥소아디핀산,98
영어명
2-Oxoadipic acid, 98
분자식
C6H8O5
분자량
160.12

이름 및 동의어

2-Oxoadipic acid2-Oxohexanedioic acid3184-35-8Oxoadipic acidalpha-Ketoadipic acid2-oxoadipate2-Ketoadipic acidHexanedioic acid, 2-oxo-2-ketoadipatealpha-Oxoadipic acidalpha-ketoadipate2-keto-adipate
이름 더 보기
2-옥소아디핀산,982-oxoadipicaciA-KETOADIPIC ACIDalpha-ketoadipicacid2-Oxoadipic acid, 98
2-oxohexanedionic acidBB72FKL1M2DTXSID20185702CHEBI:15753RefChem:857770DTXCID201081932-Oxo-hexanedioic acidOxoadipate

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
-0.5
극성 표면적
91.7 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
5
회전 가능 결합 수
5
무거운 원자 수
11

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
Melting Point127 °C
Physical DescriptionSolid
Collision Cross Section · 3건

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

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

132.6 Ų [M-2H+Na]-

물리화학적 성질

녹는점
123 · 123-125 °C(lit.)
끓는 점
364.3 · 364.3±25.0 °C(Predicted)
밀도
1.405 · 1.405±0.06 g/cm3(Predicted)
저장 조건
2 · 2-8°C
용해도
250 mg/ml, · Water: 250 mg/ml, sonicated
물리적 상태
고체

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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%)

독성 정보

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).

안전 데이터

wgk
1
HS 번호
29183000
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36
Hazard Classifications
Eye Irrit. 2Skin Irrit. 2

화학 및 산업

약리 정보

Cellular LocationsMitochondria
Metabolite Pathways2-aminoadipic 2-oxoadipic aciduria

용도 및 제조

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

상·하류 제품 정보

공급사50 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
陕西科贝莱药物研发有限公司13119135307 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
陕西格列弗生物科技研究有限责任公司13892423764 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]

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