식별자 및 물리적 특성
| 분자식 | C6H4NO2- |
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| 평균 분자량 | 122.1 g/mol |
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| 단동위원소 질량 | 122.02420337 g/mol |
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| SMILES | O=C([O-])c1cccnc1 |
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| InChIKey | PVNIIMVLHYAWGP-UHFFFAOYSA-M |
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| PubChem CID | 937 |
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| ChEBI | CHEBI:32544 |
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화학 및 물리적 성질
| XLogP | 0.9 |
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| 극성 표면적 | 53 |
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| 수소 결합 공여자 수 | 0 |
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| 수소 결합 수용자 수 | 3 |
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| 회전 가능 결합 수 | 0 |
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| 무거운 원자 수 | 9 |
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| 형식 전하 | -1 |
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| 복잡도 | 108 |
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| Collision Cross Section | 121 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]124 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
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안전 및 규제
| Treatment | Supportive measures should be undertaken in the event of an overdose. (L1712) |
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| 건강 영향 | Niacin at extremely high doses can have life-threatening acute toxic reactions. Extremely high doses of niacin can also cause niacin maculopathy, a thickening of the macula and retina which leads to blurred vision and blindness. This maculopathy is reversible after stopping niacin intake. Side effects of hyperglycemia, cardiac arrhythmias and birth defects have also been reported. (A729) |
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| 노출 경로 | Oral (L1436)Intramuscular (L1436). Both nicotinic acid and nicotinamide are efficiently absorbed from the stomach and small intestine. |
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| 독성 요약 | Niacin binds to Nicotinate D-ribonucleotide phyrophsopate phosphoribosyltransferase, Nicotinic acid phosphoribosyltransferase, Nicotinate N-methyltransferase and the Niacin receptor. Niacin is the precursor to nicotinamide adenine dinucleotide (NAD) and nicotinamide adenine dinucleotide phosphate (NADP), which are vital cofactors for dozens of enzymes. The mechanism by which niacin exerts its lipid lowering effects is not entirely understood, but may involve several actions, including a decrease in esterification of hepatic triglycerides. Niacin treatment also decreases the serum levels of apolipoprotein B-100 (apo B), the major protein component of the VLDL (very low-density lipoprotein) and LDL fractions. |
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| Signs and Symptoms | Nicotinic acid can cause vasodilation of cutaneous blood vessels resulting in increased blood flow, principally in the face, neck and chest. This produces the niacin- or nicotinic acid-flush. The niacin-flush is thought to be mediated via the prostaglandin prostacyclin. Histamine may also play a role in the niacin-flush. Flushing is the adverse reaction first observed after intake of a large dose of nicotinic acid, and the most bothersome one. |
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| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
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| Toxicity Data | LD50: 7000 mg/kg (Oral, Rat) (T14)
LD50: 730 mg/kg (Intraperitoneal, Rat) (T14)
LD50: 3500 mg/kg (Subcutaneous, Mouse) (T14) |
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