Deoxycorticosterone
DOC · DEOXYCORTICOSTERONE · DESOXYCORTONE · 11-DEOXYCORTICOSTERONE · 21-HYDROXYPROGESTERONE · 11-DESOXYCORTICOSTERONE · 21-hydroxypregn-4-ene-3,20-dione · CORTEXONE
식별자 및 물리적 특성
| CAS No. | 64-85-7 |
|---|---|
| 분자식 | C21H30O3 |
| 평균 분자량 | 330.5 g/mol |
| 단동위원소 질량 | 330.21949481 g/mol |
| SMILES | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO |
| InChIKey | ZESRJSPZRDMNHY-YFWFAHHUSA-N |
| PubChem CID | 6166 |
| ChEMBL | CHEMBL1498 |
| ChEBI | CHEBI:16973 |
| EC No. | 200-596-4 |
| DTXSID | DTXSID0045254 |
화학 및 물리적 성질
| XLogP | 2.9 |
|---|---|
| 극성 표면적 | 54.4 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 24 |
| 형식 전하 | 0 |
| 복잡도 | 606 |
| 의약품 | DEA NFLIS-Drug Category -> SteroidsPharmaceuticals -> Steroids |
| 지질 | Lipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203] |
| SpringerMaterials Properties | Chemical shift |
| LogP(분배 계수) | 2.883.08 |
| 용해도 | 0.0595 mg/mL at 37 °C클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| Human Drugs | Pharmaceuticals |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 녹는점 | 141 - 142 °C138-144 °C |
| Physical Description | Solid |
| Collision Cross Section | 185.7 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID0045254] |
| 끓는 점 | 407.89°C (rough estimate) |
| 밀도 | 1.0998 (rough estimate) |
| 굴절률 | 1.5192 (estimate) |
| 인화점 | 9℃ |
| 저장 조건 | -20°C |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 12.98±0.10(Predicted) |
| 색상 | 흰색에서 연한 노란색 |
| 용해도 | 약간 용해됨 |
| Merck | 13,2917 |
| BRN | 2062123 |
| InChI | 1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 |
| InChIKey | ZESRJSPZRDMNHY-YFWFAHHUSA-N |
| SMILES | [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@H](CC[C@@]24[H])C(=O)CO |
| LogP(분배 계수) | 2.880 |
| NIST | Deoxycorticosterone(64-85-7) |
| EPA | Deoxycorticosterone (64-85-7) |
화학적 성질
white to creamy-white crystalline powder
안전 및 규제
| GHS 분류 | WarningH351 (100%): Suspected of causing cancer [Warning Carcinogenicity]P203, P260, P280, P318, P319, P405, and P501 (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. |
|---|---|
| Hazard Classes and Categories | Carc. 2 (100%) |
| 건강 영향 | Chronically high levels of deoxycorticosterone are associated with the inborn errors of metabolism known as Congenital adrenal hyperplasia. |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | HG0350000 |
| 운송 번호(UN) | UN 2811 6.1/PG 2 |
| 위험 문구(R) | 40-48-39/23/24/25-23/24/25-11 |
| 위험 표시 | Xn,T,F |
| 안전 문구(S) | 22-24/25-45-36/37-16-7 |
| 위험 등급 | Carc. 2STOT RE 2 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
A mineralocorticoid that occurs in adrenal cortex. It acts as a precursor to Aldosterone (A514700).
일반 설명
11-Deoxycorticosterone is a steroid hormone produced in the adrenal glands that acts as a precursor for the hormone aldosterone. Levels of 11-deoxycorticosterone are measured by LC-MS/MS to aid in diagnosing disorders of steroid synthesis, such as 11-hydroxylase deficiency and glucocorticoid responsive hyperaldosteronism. This Certified Spiking Solution is suitable for use as starting material inlinearity standards, calibrators, and controls for numerous LC-MS/MS applications in endocrinology, clinical chemistry, and neonatal screening.