(6aS,7aS,8aR,8bR)-2,3,6a,7a,8a,8b-Hexahydro-4-methoxycyclopent(c)oxireno(4',5')furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,10-dione
Basic information
- CAS
42583-46-0- Standard SMILES
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1[C@@H](O2)O[C@@H]2O[C@@H]21- InChIKey
KHBXRZGALJGBPA-IRWJRLHMSA-N- Molecular formula
- C17H12O7
- Average molar mass
- 328.27 g/mol
- Monoisotopic mass
- 328.05830272
Overview
Aflatoxin B1 exo-8,9-epoxide is an aflatoxin. It has a role as a human metabolite.
Names & identifiers
- Preferred name
- (6aS,7aS,8aR,8bR)-2,3,6a,7a,8a,8b-Hexahydro-4-methoxycyclopent(c)oxireno(4',5')furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,10-dione
- IUPAC
- (3R,4R,6S,8S)-12-methoxy-5,7,9,20-tetraoxahexacyclo[11.7.0.02,10.03,8.04,6.014,18]icosa-1,10,12,14(18)-tetraene-17,19-dione
- English name
- 2,3-Epoxyaflatoxin B1
- Molecular formula
- C17H12O7
- Molecular weight
- 328.27
Names & synonyms
Aflatoxin B1-2,3-oxide42583-46-0Aflatoxin B1 8,9-epoxideAflatoxin B1 exo-8,9-oxideAFB epoxideaflatoxin B1-8,9-epoxideAFB1-2,3-oxideRefChem:906253Cyclopent(c)oxireno(4',5')furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,10-dione, 2,3,6a,7a,8a,8b-hexahydro-4-methoxy-(6aS,7aS,8aR,8bR)-2,3,6a,7a,8a,8b-Hexahydro-4-methoxycyclopent(c)oxireno(4',5')furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,10-dione2,3-Epoxyaflatoxin B1Aflatoxin B1 2,3-epoxide
Show more names
8,9-Epoxyaflatoxin B1Chebi:30725AFLATOXINB1EPOXIDEAFLATOXINB18,9-OXIDEAFLATOXINB12,3-EPOXIDEAFLATOXINB18,9-EPOXIDE
Aflatoxin B1 epoxideAflatoxin B1 8,9-oxideaflatoxin B1 exo-8,9-epoxideexo-Aflatoxin B1-8,9-epoxide(3R,4R,6S,8S)-12-methoxy-5,7,9,20-tetraoxahexacyclo[11.7.0.02,10.03,8.04,6.014,18]icosa-1,10,12,14(18)-tetraene-17,19-dioneCCRIS 5355BRN 5154814DTXSID10920447
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 83.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 684
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 549.9 · 549.9±50.0 °C(Predicted)
- Density
- 1.68 · 1.68±0.1 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- RIDADR
- 3172 · 3172
- HazardClass
- 6.1 · 6.1(a)
- PackingGroup
- I
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- 3172
- hazard_class
- 6.1(a)
- packing_group
- I
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationSubstances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.
Cellular LocationsCytoplasm
Applications
UsesAflatoxin B1 8,9-Epoxide is the toxic and carcinogenic form of Aflatoxin B1 (AFB1), a foodborne fungal toxin
Additional notes
DefinitionChEBI: Aflatoxin B1 exo-8,9-epoxide is an aflatoxin. It has a role as a human metabolite.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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