基本情報
- CAS
52819-96-2- 標準SMILES
COc1cc2c(c3oc(=O)c4c(c13)[C@@H](O)CC4=O)[C@@H]1C=CO[C@@H]1O2- InChIKey
GYNOTJLCULOEIM-XKRJZGAWSA-N- 分子式
- C17H12O7
- 平均分子量
- 328.27 g/mol
- 単同位体質量
- 328.05830272
概要
Aflatoxin Q1 is a member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at the pro-3S position is replaced by a hydroxy group. It has a role as a carcinogenic agent and a human xenobiotic metabolite. It is an aflatoxin, an aromatic ether and an aromatic ketone. It is functionally related to an aflatoxin B1.
名称と識別子
- 優先名称
- (3S,6aR,9aS)-2,3,6a,9a-Tetrahydro-3-hydroxy-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione
- IUPAC
- (3S,7R,14S)-14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
名称と別名
Aflatoxin Q152819-96-2CHEBI:78582(3S,7R,14S)-14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione(3S,6aR,9aS)-2,3,6a,9a-Tetrahydro-3-hydroxy-4-methoxycyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione(3S,6aR,9aS)-2,3,6a,9a-Tetrahydro-3-hydroxy-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione(3S,7R,14S)-14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo(10.7.0.02,9.03,7.013,17)nonadeca-1,4,9,11,13(17)-pentaene-16,18-dioneRefChem:55314014-hydroxy-11-methoxy-6,8,19-trioxapentacyclo(10.7.0.0^(2,9).0^(3,7).0^(13,17))nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione637-071-8CCRIS 2010AFQ1
名称をさらに表示
DTXSID60967286GYNOTJLCULOEIM-XKRJZGAWSA-N(3S,6aR,9aS)-2,3,6a,9a-Tetrahydro-3-hydroxy-4-methoxycyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione; [3S-(3a,6aa,9aa)]-2,3,6a,9a-Tetrahydro-3-hydroxy-4-methoxycyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dioneorb1982283SCHEMBL29589816MSK9196FA17240Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-3-hydroxy-4-methoxy-, (3S,6aR,9aS)-
物性
構造計算による物性
- XLogP
- 0.5
- 極性表面積
- 91.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 7
- 回転可能結合数
- 1
- 重原子数
- 24
- 形式電荷
- 0
- 複雑度
- 680
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P203, P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P320, P321, P330, P361+P364, P403+P233, 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.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 2 (100%)
関連反応
0 件
現在のフィルター条件では反応記録がありません。
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