HCID3033836

Octadecanoate

C18H35O2-283.5 g/molCAS 646-29-7

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IDENTITY

结构与身份

标准SMILES: CCCCCCCCCCCCCCCCCC(=O)[O-]
InChIKey: QIQXTHQIDYTFRH-UHFFFAOYSA-M
分子式: C18H35O2-
平均分子量: 283.5 g/mol
单同位素质量: 283.26370536

COMPUTED

结构计算性质

已同步

XLogP: 8.1
极性表面积: 40.1 Å²
氢键供体: 0
氢键受体: 2
可旋转键: 15
重原子: 20
形式电荷: -1
复杂度: 196

PROPERTIES

实验与物化性质

Collision Cross Section

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

TOXICITY

毒理信息

Carcinogen Classification

No indication of carcinogenicity to humans (not listed by IARC).

Toxicity Data

Acute oral toxicity (LD50): 4640 mg/kg [Rat]. Acute dermal toxicity (LD50): >5000 mg/kg [Rabbit].

USES

用途与制造

Uses

Use (kg; approx.) in Germany (2009): >10；Consumption (g per capita; approx.) in Germany (2009): 0.000122；Calculated removal (%): 100

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

共 16 条

Octadecanoate646-29-7Octadecanoic acid, ion(1-)stearic acid, ion(1-)CHEBI:25629DTXSID301020741RefChem:1093753DTXCID201488063Stearate3uexoctadecanoate (n-C18:0)QIQXTHQIDYTFRH-UHFFFAOYSA-MCH3-[CH2]16-COO(-)AKOS022105769NCGC00164255-02Q28529718

REACTIONS

相关反应

13 条

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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uspto-grants-2003_12 · 10.6084/m9.figshare.5104873.v1 · US06664018B2

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uspto-grants-2016_04 · 10.6084/m9.figshare.5104873.v1 · US09314021B2

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Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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