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Molecule
Aflatoxin B1
CAS: 1162-65-8 · C17H12O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1162-65-8
- Molecular Formula
- C17H12O6
- Molecular Mass
- 312.28 g/mol
Identifiers
CAS Registry Number
1162-65-8
SMILES
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C=CO[C@@H]1O2
InChI Key
OQIQSTLJSLGHID-WNWIJWBNSA-N
InChI
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
Names and Synonyms
- Aflatoxin B1 Common Name
- 1H,11H-Cyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-, (6aR,9aS)- Synonym
- Cyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6aα,9aα-tetrahydro-4-methoxy- Synonym
- Cyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-, (6aR-cis)- Synonym
- 1-Cyclopentene-1-carboxylic acid, 2-(3a,8a-dihydro-4-hydroxy-6-methoxyfuro[2,3-b]benzofuran-5-yl)-5-oxo-, δ-lactone Synonym
- Cyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-, (6aR,9aS)- Synonym
- (6aR,9aS)-2,3,6a,9a-Tetrahydro-4-methoxy-1H,11H-cyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione Synonym
- Aflatoxin B1 Synonym
- AFB1 Synonym
- (-)-Aflatoxin B1 Synonym
- NSC 529592 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.28 g/mol | CAS Common Chemistry |
| 312.277 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aflatoxin_B1 | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2=C(C(OC)=CC=3OC4OC=CC4C32)C5=C1C(=O)CC5 | CAS Common Chemistry |
| InChI | 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 | CAS Common Chemistry |
| InChI Key | InChIKey=OQIQSTLJSLGHID-WNWIJWBNSA-N | CAS Common Chemistry |
| Melting Point | 268-269 °C | CAS Common Chemistry |
| Name | Aflatoxin B1 | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.97 Ų | RDKit |
| 71.06 Ų | chempirical lib | |
| LogP | 2.2764999999999995 | RDKit |
| 2.2765 | RDKit | |
| Molar Refractivity | 79.06950000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 312.06338810399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 312.28 g/mol. Edit any field — others recompute live.
