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Product No: BB1725

Aflatoxin B1, 98%

Name: Aflatoxin B1
Brand: Chempure
Rating: 4 (1 reviews)

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CAS Number

1162-65-8

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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
canonical smiles	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=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
inchi key	OQIQSTLJSLGHID-WNWIJWBNSA-N
molecular formula	C17H12O6
synonyms	AFLATOXIN B1 1162-65-8 AFB1 AFBI (-)-Aflatoxin B1
Compound Description	Aflatoxin b-1 appears as colorless to pale yellow crystals or white powder. Exhibits blue fluorescence. 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 human metabolite and a carcinogenic agent. It is an aflatoxin, an aromatic ether and an aromatic ketone. Aflatoxin B1 is a natural product found in Glycyrrhiza uralensis, Aspergillus flavus, and other organisms with data available. Aflatoxin B1 is a member of a group of mycotoxins produced by Aspergillus flavus and A. parasiticus. Alflatoxin B1 is the most hepatotoxic and hepatocarcinogenic of the aflatoxins and occurs as a contaminant in a variety of foods. A potent hepatotoxic and hepatocarcinogenic mycotoxin produced by the Aspergillus flavus group of fungi. It is also mutagenic, teratogenic, and causes immunosuppression in animals. It is found as a contaminant in peanuts, cottonseed meal, corn, and other grains. The mycotoxin requires epoxidation to aflatoxin B1 2,3-oxide for activation. Microsomal monooxygenases biotransform the toxin to the less toxic metabolites aflatoxin M1 and Q1.

Computed Properties

Molecular Weight:	312.27 g/mol
XLogP3:	1.6
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	6
Rotatable Bond Count:	1
Exact Mass:	312.06338810 g/mol
Monoisotopic Mass:	312.06338810 g/mol
Topological Polar Surface Area:	71.1 Å²
Heavy Atom Count:	23
Formal Charge:	0
Complexity:	650
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	2
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Aflatoxin G1

Aflatoxin B1

Aflatoxin M1

Aflatoxin B2

Aflatoxin G2

1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione, 3,4,7a,10a-tetrahydro-5-methoxy-, (7aR-cis)-

4-(Methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione

Aflatoxin B2 alpha

Aflatoxin M2

1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a,10a-tetrahydro-5-methoxy-, (7aR-cis)-

2,3-Epoxyaflatoxin B1

Aflatoxin Q1

Aflatoxin G2A

Dihydroaflatoxin G1

(1R,6aS,9aS)-1-hydroxy-4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-one

hazard signal	Danger
hazard classes and categories	Acute Tox. 1 (100%) Acute Tox. 2 (97.83%) Acute Tox. 2 (100%) Muta. 1B (89.13%) Carc. 1B (100%)
precautionary statement codes	P203, P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P320, P321, P330, P361+P364, P403+P233, P405, and P501
hazard statements	H300+H310+H330 (89.13%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (97.83%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation] H340 (89.13%): May cause genetic defects [Danger Germ cell mutagenicity] H350 (100%): May cause cancer [Danger Carcinogenicity]
hazards summary	Emergency treatment: Aflatoxins. May cause irritation. Effects in high-dose animal studies include hepatitis and cirrhosis. See Aflatoxins.

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About this item

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
canonical smiles	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=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
inchi key	OQIQSTLJSLGHID-WNWIJWBNSA-N
molecular formula	C17H12O6
synonyms	AFLATOXIN B1 1162-65-8 AFB1 AFBI (-)-Aflatoxin B1
Compound Description	Aflatoxin b-1 appears as colorless to pale yellow crystals or white powder. Exhibits blue fluorescence. 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 human metabolite and a carcinogenic agent. It is an aflatoxin, an aromatic ether and an aromatic ketone. Aflatoxin B1 is a natural product found in Glycyrrhiza uralensis, Aspergillus flavus, and other organisms with data available. Aflatoxin B1 is a member of a group of mycotoxins produced by Aspergillus flavus and A. parasiticus. Alflatoxin B1 is the most hepatotoxic and hepatocarcinogenic of the aflatoxins and occurs as a contaminant in a variety of foods. A potent hepatotoxic and hepatocarcinogenic mycotoxin produced by the Aspergillus flavus group of fungi. It is also mutagenic, teratogenic, and causes immunosuppression in animals. It is found as a contaminant in peanuts, cottonseed meal, corn, and other grains. The mycotoxin requires epoxidation to aflatoxin B1 2,3-oxide for activation. Microsomal monooxygenases biotransform the toxin to the less toxic metabolites aflatoxin M1 and Q1.

Computed Properties

Molecular Weight:	312.27 g/mol
XLogP3:	1.6
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	6
Rotatable Bond Count:	1
Exact Mass:	312.06338810 g/mol
Monoisotopic Mass:	312.06338810 g/mol
Topological Polar Surface Area:	71.1 Å²
Heavy Atom Count:	23
Formal Charge:	0
Complexity:	650
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	2
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Aflatoxin G1

Aflatoxin B1

Aflatoxin M1

Aflatoxin B2

Aflatoxin G2

1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione, 3,4,7a,10a-tetrahydro-5-methoxy-, (7aR-cis)-

4-(Methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione

Aflatoxin B2 alpha

Aflatoxin M2

1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a,10a-tetrahydro-5-methoxy-, (7aR-cis)-

2,3-Epoxyaflatoxin B1

Aflatoxin Q1

Aflatoxin G2A

Dihydroaflatoxin G1

(1R,6aS,9aS)-1-hydroxy-4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-one

hazard signal	Danger
hazard classes and categories	Acute Tox. 1 (100%) Acute Tox. 2 (97.83%) Acute Tox. 2 (100%) Muta. 1B (89.13%) Carc. 1B (100%)
precautionary statement codes	P203, P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P320, P321, P330, P361+P364, P403+P233, P405, and P501
hazard statements	H300+H310+H330 (89.13%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (97.83%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation] H340 (89.13%): May cause genetic defects [Danger Germ cell mutagenicity] H350 (100%): May cause cancer [Danger Carcinogenicity]
hazards summary	Emergency treatment: Aflatoxins. May cause irritation. Effects in high-dose animal studies include hepatitis and cirrhosis. See Aflatoxins.

Product No: BB1725

Aflatoxin B1, 98%

Product No: BB1725

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

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Certificate of Analysis

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Product No: BB1725

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?