Aflatoxin B1
CAS: 1162-65-8
| 1 | AFLATOXIN B1 |
| 2 | AFB1 |
| 3 | AFBI |
| 4 | NSC 529592 |
| 5 | NSC-529592 |
Aflatoxin B1 is an aflatoxin having a tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene skeleton with oxygen functionality at positions 1, 4 and 11. It has a role as a carcinogenic agent and a human metabolite. It is an aflatoxin, an aromatic ether and an aromatic ketone.
| Molecular Formula | C17H12O6 |
|---|---|
| Canonical SMILES | |
| Isomeric SMILES | |
| Molecular Weight | 312.2700 |
| InChIKey | 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 |
| XLogP | 1.6000 |
| ExactMass | 312.0634 |
| MonoisotopicMass | 312.0634 |
| TPSA | 71.1000 |
| Complexity | 649.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 6 |
| RotatableBondCount | 1 |
| HeavyAtomCount | 23 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 2 |
| DefinedAtomStereoCount | 2 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 12296 |
| PatentFamilyCount | 7291 |
| LiteratureCount | 20047 |