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Pribolab® Aflatoxin B1

CAT: 1448-MSS1003-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:1448-MSS1003-01Size:1 mg
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CAS Number
1162-65-8

Chemical Information

Aflatoxin B1

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.

CAS Number1162-65-8
PubChem CID186907
IUPAC Name(3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
Molecular FormulaC17H12O6
Molecular Weight312.27
XLogP1.6
Topological Polar Surface Area71.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity649
SMILES
COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1
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
InChIKey
OQIQSTLJSLGHID-WNWIJWBNSA-N
Chemical Structure
2D Structure
2D structure of Aflatoxin B1
CAS: 1162-65-8
CID: 186907
Formula: C17H12O6
MW: 312.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.27
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass312.06338810
Monoisotopic Mass312.06338810
Topological Polar Surface Area71.1 Ų
Heavy Atom Count23
Formal Charge0
Complexity649
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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