uspto-grants-2014_09 · 10.6084/m9.figshare.5104873.v1 · US08835443B2
查看IDENTITY
结构与身份
- 标准SMILES
- CC(C(=O)O)C(=O)O
- InChIKey
- ZIYVHBGGAOATLY-UHFFFAOYSA-N
- 分子式
- C4H6O4
- 平均分子量
- 118.09 g/mol
- 单同位素质量
- 118.02660867
COMPUTED
结构计算性质
- XLogP
- 0.1
- 极性表面积
- 74.6 Ų
- 氢键供体
- 2
- 氢键受体
- 4
- 可旋转键
- 2
- 重原子
- 8
- 形式电荷
- 0
- 复杂度
- 103
PROPERTIES
实验与物化性质
Solubility
679000
679.0 mg/mL
Melting Point
135
135 °C
Physical Description
Solid
Dissociation Constants
3.12 (at 20 °C)
GHS
GHS分类
GHS Classification
This chemical does not meet GHS hazard criteria for 5.4% (3 of 56) of reports.
Warning
H315 (94.6%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (94.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (92.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 56 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 3 of 56 reports by companies.;There are 5 notifications provided by 53 of 56 reports by companies with hazard statement code(s).;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.
HAZARDS
危害信息
Hazard Classes and Categories
Skin Irrit. 2 (94.6%);Eye Irrit. 2 (94.6%);STOT SE 3 (92.9%)
Skin Irrit. 2 (100%);Eye Irrit. 2 (100%);STOT SE 3 (100%)
TOXICITY
毒理信息
Health Effects
Chronically high levels of methylmalonic acid are associated with at least 5 inborn errors of metabolism including: Malonyl CoA decarboxylase deficiency, Malonic Aciduria, Methylmalonate Semialdehyde Dehydrogenase Deficiency, Methylmalonic Aciduria and Methylmalonic Aciduria Due to Cobalamin-Related Disorders.
Toxicity Summary
Methylmalonic acid is a vital intermediate in the metabolism of fat and protein. Abnormalities in methylmalonic acid metabolism lead to methylmalonic aciduria. This metabolic disease is attributed to a block in the enzymatic conversion of methylmalonyl CoA to succinyl CoA. Accumulation of Methylmalonic acid in the body has been shown to be toxic.
Carcinogen Classification
No indication of carcinogenicity to humans (not listed by IARC).
PHARMACOLOGY
药理信息
Tissue Locations
Kidney;Liver;Placenta
Cellular Locations
Cytoplasm
Metabolite Pathways
2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency;3-Hydroxy-3-Methylglutaryl-CoA Lyase Deficiency;3-hydroxyisobutyric acid dehydrogenase deficiency;3-hydroxyisobutyric aciduria;3-Methylcrotonyl Coa Carboxylase Deficiency Type I;3-Methylglutaconic Aciduria Type I;3-Methylglutaconic Aciduria Type III;3-Methylglutaconic Aciduria Type IV;Beta-Ketothiolase Deficiency;Isobutyryl-coa dehydrogenase deficiency;Total 22 pathways, visit the HMDB page for details
USES
用途与制造
Uses
This is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
ALIASES
名称与别名
REACTIONS
参与反应
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