2,3,6a alpha,9a-Tetrahydro-4-methoxy-cyclopenta(c)furo-(2',3':4,5)furo(2,3-h)chromen-1,11-dion
4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione
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Grundinformationen
- CAS
1162-65-8- Standard-SMILES
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C=COC1O2- InChIKey
OQIQSTLJSLGHID-UHFFFAOYSA-N- Summenformel
- C17H12O6
- Durchschnittliche Molmasse
- 312,277 g/mol
- Monoisotopische Masse
- 312,0633881
Namen und Bezeichner
- Bevorzugter Name
- 4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione
- IUPAC
- 4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione
- Lokaler Name
- 2,3,6a alpha,9a-Tetrahydro-4-methoxy-cyclopenta(c)furo-(2',3':4,5)furo(2,3-h)chromen-1,11-dion
- Englischer Name
- AFLATOXIN B1
- Summenformel
- C17H12O6
- Molmasse
- 312.27
Namen und Synonyme
afb1AFLATOXIN BAFBIAflaloxin B1AflatoxinB1(form1)aflatoxin b1solutionAflatoxin B1, 98%, from Aspergillus flavusAflatoxin B1 Solution in Acetonitrile, 100μg/mLHSDB 3453NSC 529592
Datenbank-Bezeichner
- CAS
1162-65-8、408530-29-0- PubChem CID
- 14403
- DTXSID
DTXSID70873006- ChEBI
CHEBI:125421
Eigenschaften
Physikochemische Eigenschaften
- Schmelzpunkt
- 268 · 268-269 °C
- Siedepunkt
- 372.21 °C · 372.21°C (rough estimate)
- Dichte
- 1.281 · 1.2810 (rough estimate)
- Brechungsindex
- 1.48 · 1.4800 (estimate)
- Flammpunkt
- 2 °C · 2 °C
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 20 mg/ml; · DMF: 20 mg/ml; DMF:PBS(pH 7.2)(1:1): 0.5 mg/ml; DMSO: 12 mg/ml
- Aggregatzustand
- White to yellow powder.
- Farbe
- White to yellow
- Biologische Quelle
- Aspergillus flavus
- Wasserlöslichkeit
- 15 mg/L · 15mg/L(temperature not stated)
- Merck
- 13 · 13,180
- BRN
- 1269174 · 1269174
- Henry's Law Constant
- 7 · 7.0×107 mol/(m3Pa) at 25℃, HSDB (2015)
- Stabilität
- Stable. Incompatible with strong oxidizing agents. May be light or air sensitive.
- Major Application
- cleaning productscosmeticsfood and beveragespersonal care
- InChI
- 1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1
- InChIKey
- OQIQSTLJSLGHID-WNWIJWBNSA-N
- SMILES
- [H][C@]12OC=C[C@@]1([H])c3c(O2)cc(OC)c4C5=C(C(=O)CC5)C(=O)Oc34
- LogP
- 2.039 · 2.039 (est)
- EPA chemische Informationen
- 1 · Aflatoxin B1 (1162-65-8)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Sicherheitsdaten
- F
- 10
- wgk
- 3
- ridadr
- UN 3462 6.1/PG 1
- hs_code
- 29322090
- RTECS-Nr.
- GY1925000
- risk_code
- 45-46-26/27/28-36-20/21/22-11-65-48/23/24/25-36/38-39/23/24/25-23/24/25
- Toxizität
- LD50 orally in day old duckling: 18.2 mg/50 gm body wt (Carnaghan); i.p. in newborn mice: 9.50 mg/kg body wt (Büchi)
- hazard_code
- T+,T,Xn,F
- safety_code
- 53-45-36-26-16-24-7-62-36/37-28
- hazard_class
- 6.1(a)
- packing_group
- I
- Speicherklasse
- 3 - Flammable liquids
- Giftige Stoffe Daten
- 1162-65-8(Hazardous Substances Data)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
Chemie und Industrie
Anwendungen
VerwendenAflatoxin B1 is the major analogue of a family of bisfuranocoumarin mycotoxins produced by Aspergillus flavus and related species. Aflatoxin B1 exhibits a distinctive UV spectrum and blue fluorescence. Aflatoxins are among the most potent mycotoxins known but are in fact "pre-toxins", requiring metabolic activation to the toxic principle. Aflatoxins are found widely in nature in trace amounts, particularly in grains and nuts. The toxicity of these metabolites was first recognised in the 1950s and their structures elucidated in 1963. Aflatoxins have been extensively reviewed.
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