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Aflatoxin B1
CAS: 1162-65-8 | C17H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1162-65-8
Molecular Formula:
C17H12O6
Molecular Mass:
312.28 g/mol
Names and Synonyms:
Aflatoxin B1
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)-
Cyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6aα,9aα-tetrahydro-4-methoxy-
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)-
1-Cyclopentene-1-carboxylic acid, 2-(3a,8a-dihydro-4-hydroxy-6-methoxyfuro[2,3-b]benzofuran-5-yl)-5-oxo-, δ-lactone
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)-
(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
Aflatoxin B1
AFB1
(-)-Aflatoxin B1
NSC 529592
Identifiers:
SMILES:
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C=CO[C@@H]1O2
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
Key Properties
Melting Point
268-269 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.28 g/mol | CAS Common Chemistry |
| 312.277 g/mol | RDKit | |
| 312.06338810399996 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 |
| LogP | 2.2764999999999995 | RDKit |
| Molar Refractivity | 79.06950000000002 | RDKit |
