기본 정보
- CAS
104874-50-2- 표준 SMILES
CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C(=O)O)=C[C@@H]21- InChIKey
YOVRGSHRZRJTLZ-HZPDHXFCSA-N- 분자식
- C21H28O4
- 평균 분자량
- 344.4 g/mol
- 단동위원소 질량
- 344.19875937
개요
11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol is a phytocannabinoid that is 9-tetrahydrocannabinol in which the C-11 methyl has been fully oxidised to a carboxy group. Further enzymatic oxidation product of 11-hydroxy-9-tetrahydrocannabinol. It has a role as a human xenobiotic metabolite. It is functionally related to a Delta(9)-tetrahydrocannabinol.
이름 및 식별자
- 우선 이름
- 11-Nor-9-carboxy-delta9-tetrahydrocannabinol
- IUPAC
- (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
- 영어명
- (-)-11-NOR-9-CARBOXY-DELTA9-THC
- 분자식
- C21H28O4
- 분자량
- 344.44
이름 및 동의어
56354-06-411-Nor-9-carboxy-delta-9-tetrahydrocannabinolTHC-COOH4TPC9E4A32CHEBI:7727311-Nor-9-carboxy-delta(9)-tetrahydrocannabinol11-nor-9-carboxy-delta9-tetrahydrocannabinolDTXSID202049076H-Dibenzo(b,d)pyran-9-carboxylic acid, 6a,7,8,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-, (6aR,10aR)-RefChem:437265DTXCID10127398104874-50-2
이름 더 보기
Ncthc(-)-11-Nor-9-Carboxy-Δ9-THC(-)-11-NOR-9-CARBOXY-DELTA9-THC(-)-trans-11-Nor-9-carboxy-Δ9-THC(?)-11-nor-9-carboxy-Δ9-THC (CRM)Δ1-Tetrahydrocannabinol-7-oic acid()-11-nor-9-carboxy-Δ9-THC (solution)11-NOR-D9-TETRAHYDROCANNABINOL-9- CARBOX11-Nor-9-carboxy-Δ9-tetrahydrocannibinol
(+/-)-11-Nor-9-carboxy-delta9-thc(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid(-)-11-Nor-9-carboxy-.DELTA.9-THC(-)-11-Nor-delta-9-THC carboxylic acid(+/-)-11-Nor-delta-9-THCcarboxylic acidUNII-4TPC9E4A3211-Nor-9-carboxy-Delta9-THC(?)-11-nor-9-carboxy-?9-THC (CRM)
데이터베이스 식별자
- CAS
104874-50-2、56354-06-4- PubChem CID
- 108207
- DTXSID
DTXSID20204907- ChEMBL
CHEMBL3263381- ChEBI
CHEBI:77273- UNII
- 4TPC9E4A32
- EC Number
- 690-035-3、974-890-2
- Nikkaji
- J356.101A
물성
구조 계산 물성
- XLogP
- 6.3
- 극성 표면적
- 66.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 524
실험 및 물리화학적 성질
Chemical ClassesStimulant
DrugsDEA NFLIS-Drug Category -> Cannabinoids
Endocrine DisruptorsPotential endocrine disrupting compound
물리화학적 성질
- 녹는점
- 206 · 206-209 °C
- 끓는 점
- 466.9 · 466.9±45.0 °C(Predicted)
- 밀도
- 1.14 · 1.140±0.06 g/cm3(Predicted)
- 인화점
- 11 °C · 11 °C
- 저장 조건
- 20 °C · −20°C
- 물리적 상태
- 진공 건조된 분말
- 산도 계수 (pKa)
- 4.66 · 4.66±0.40(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
유해성 정보
Hazard Classes and Categories
Acute Tox. 3 (100%)
Acute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- ridadr
- UN 1230 3/PG 2
- risk_code
- 11-23/24/25-39/23/24/25
- hazard_code
- F,T
- safety_code
- 16-36/37-45-7
화학 및 산업
응용 분야
용도A metabolite of Tetrahydrocannabinol (T293200). Controlled substance.
추가 설명
정의ChEBI: A phytocannabinoid that is Delta9-tetrahydrocannabinol in which the C-11 methyl has been fully oxidised to a carboxy group. Further enzymatic oxidation product of 11-hydroxy-Delta9-tet ahydrocannabinol.
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