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| CAS No.: | 1162-65-8 |
|---|---|
| Name: | AFLATOXIN B1 |
| Molecular Structure: | |
|
|
|
| Formula: | C17H12O6 |
| Molecular Weight: | 312.279 |
| Synonyms: | 1-Cyclopentene-1-carboxylicacid, 2-(3a,8a-dihydro-4-hydroxy-6-methoxyfuro[2,3-b]benzofuran-5-yl)-5-oxo-, d-lactone (7CI);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)- (9CI);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)-;Cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6aa,9aa-tetrahydro-4-methoxy- (8CI);(-)-Aflatoxin B1;AFB1;NSC 529592;Aflatoxin B1; |
| EINECS: | 214-603-3 |
| Density: | 1.56g/cm3 |
| Melting Point: | 268-269 °C |
| Boiling Point: | 528.2°C at 760 mmHg |
| Flash Point: | 2 °C |
| Solubility: | 15mg/L(temperature not stated) |
| Appearance: | solid |
| Hazard Symbols: |
 T+,  T,  Xn,  F
|
| Risk Codes: | 45-46-26/27/28-36-20/21/22-11-65-48/23/24/25-36/38-39/23/24/25-23/24/25 |
| Safety: | 53-45-36-26-16-24-7 |
| Transport Information: | UN 3462 6.1/PG 1 |
| PSA: | 74.97000 |
| LogP: | 2.27650 |
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- 82993-81-5D-threo-Ritalinic acid hydrochloride
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- 1219080-61-1IMIDAZOLE-2-BORONIC ACID
- 17878-54-5, 80008-86-2, 109278-37-7
aflatoxin B2a
- 1162-65-8
aflatoxin B1
| Conditions | Yield |
|---|---|
| Stage #1: aflatoxin B2a With acetic anhydride; acetic acid at 20℃; for 20h; Stage #2: In toluene at 240℃; for 0.25h; Further stages.; | 24% |
- 30361-73-0, 17878-69-2
O-methylsterigmatocystin
- 1162-65-8
aflatoxin B1
| Conditions | Yield |
|---|---|
| With NADPH In acetone at 37℃; for 84h; cell free extract of the Aspergillus parasiticus mutant AVN-1 (ATCC 56774); |
- 10254-99-6
norsolorinic acid
- 1162-65-8
aflatoxin B1
| Conditions | Yield |
|---|---|
| With metabolite-free SU-1 cell-free extract; S-Adenosylmethionine; NADPH; flavin adenine dinucleotide In water at 30℃; for 8h; |
- 10048-13-2
sterigmatocystin
- 1162-65-8
aflatoxin B1
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 77 percent / K2CO3 / acetone / Heating 2: NADPH / acetone / 84 h / 37 °C / cell free extract of the Aspergillus parasiticus mutant AVN-1 (ATCC 56774) View Scheme |
- 1162-65-8
aflatoxin B1
| Conditions | Yield |
|---|---|
| With deuterium In 1,4-dioxane; N,N-dimethyl-formamide at 20℃; under 750.075 Torr; | 93% |
- 1162-65-8
aflatoxin B1
A
- 52373-83-8
aflatoxin D1
B
- 412338-95-5
6-Methoxy-3a,8a-dihydro-benzo[b]furo[3,2-d]furan-4-ol
| Conditions | Yield |
|---|---|
| With ammonium hydroxide at 50℃; for 504h; | A 57% B 9% |
| With ammonium hydroxide at 52℃; for 28h; Product distribution; |
- 79-21-0
peracetic acid
- 1162-65-8
aflatoxin B1
- 79971-09-8
<6aS-(6aα,8β,9aα)>-8,9-bis(acetyloxy)-2,3,6a,8,9,9a-hexahydro-4-methoxycyclopentafuro<3',2':4,5>furo<2,3-h>benzopyran-1,11-dione
| Conditions | Yield |
|---|---|
| In dichloromethane; benzene at 25℃; for 15h; | 34% |
- 1162-65-8
aflatoxin B1
- 79971-08-7
3',5'-O-dibutyryl 2'-deoxyguanosine
A
- 17878-54-5
aflatoxin B2a
B
- 50668-79-6
050668-79-6
C
- 63425-04-7
<6aS-(6aα,8bβ,9α,9aα)>-8-(2-amino-1,6-dihydro-6-oxo-7H-purin-7-yl)-2,3-6a,8,9,9a-hexahydro-9-hydroxy-4-methoxycyclopentafuro<3',2':4,5>furo<2,3-h><1>benzopyran-1,11-dione
| Conditions | Yield |
|---|---|
| With benzil In 1,2-dichloro-benzene at 100℃; for 1h; Irradiation; | A 14% B n/a C 19% |
- 1162-65-8
aflatoxin B1
A
- 17878-54-5
aflatoxin B2a
B
- 50668-79-6
050668-79-6
C
- 63425-04-7
<6aS-(6aα,8bβ,9α,9aα)>-8-(2-amino-1,6-dihydro-6-oxo-7H-purin-7-yl)-2,3-6a,8,9,9a-hexahydro-9-hydroxy-4-methoxycyclopentafuro<3',2':4,5>furo<2,3-h><1>benzopyran-1,11-dione
| Conditions | Yield |
|---|---|
| With 2'-deoxyguanosine di-n-butyrate; benzil In 1,2-dichloro-benzene at 100℃; for 1h; Irradiation; | A 14% B n/a C n/a |
| Conditions | Yield |
|---|---|
| In dichloromethane; acetone for 0.25h; Ambient temperature; |
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Consensus Reports
IARC Cancer Review: Group 1 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 (1987),p. 83.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 10 (1976),p. 51.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 1 (1972),p. 145.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . EPA Genetic Toxicology Program.
Specification
The Aflatoxin B1, with the CAS registry number 1162-65-8,is also known as Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-. It belongs to the product categories of Intermediates & Fine Chemicals;Metabolites & Impurities;Pharmaceuticals. Its EINECS number is 214-603-3. This chemical's molecular formula is C17H12O6 and molecular weight is 312.27. What's more,Its systematic name is Aflatoxin B1.It is 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. In addition, Aflatoxin B1 (CAS NO.1162-65-8) is sensitive with air and light. It is not compatible with strong oxidizing agents, acids, alkalies, and you must not take it with dust generation, direct sunlight and incompatible materials and not be exposured to air. And also prevent it to broken down into hazardous decomposition products: carbon dioxide, carbon monoxide.
Physical properties about Aflatoxin B1 are:
(1)ACD/LogP: 2.039; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.04; (4)ACD/LogD (pH 7.4): 2.04; (5)ACD/BCF (pH 5.5): 20.87; (6)ACD/BCF (pH 7.4): 20.87; (7)ACD/KOC (pH 5.5): 306.29; (8)ACD/KOC (pH 7.4): 306.29; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.687; (13)Molar Refractivity: 76.011 cm3; (14)Molar Volume: 199.584 cm3; (15)Polarizability: 30.133 10-24cm3 ; (16)Surface Tension: 68.7190017700195 dyne/cm; (17)Density: 1.565 g/cm3; (18)Flash Point: 237.669 °C; (19)Enthalpy of Vaporization: 80.29 kJ/mol; (20)Boiling Point: 528.151 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:O=C5C=4C(=O)Oc3c1c(OC2O\C=C/C12)cc(OC)c3C=4CC5;
(2)Std. 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;
(3)Std. InChIKey:OQIQSTLJSLGHID-UHFFFAOYSA-N.
Safety Information of Aflatoxin B1:
Risk Statements:(1)Highly flammable; (2)Harmful by inhalation, in contact with skin and if swallowed; (3)Toxic by inhalation, in contact with skin and if swallowed; (4)Very toxic by inhalation, in contact with skin and if swallowed; (5)Irritating to eyes and skin; (6)Danger of very serious irreversible effects; (7)May cause cancer; (8)May cause heritable genetic damage; (9)Harmful: may cause lung damage if swallowed.
Safety Statements:(1)Keep container tightly closed; (2)Keep away from sources of ignition; (3)Avoid contact with skin; (4)In case of contact with eyes, rinse immediately with plenty of water and seek medical advice; (5)Wear suitable protective clothing; (6)In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible; (7)Avoid exposure - obtain special instructions before use
The toxicity data of Aflatoxin B1 are as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LD50 | oral | 550ug/kg (0.55mg/kg) | LIVER: OTHER CHANGES | Cancer Research. Vol. 29, Pg. 236, 1969. |
| cat | LD50 | unreported | 550ug/kg (0.55mg/kg) | Japanese Journal of Toxicology. Vol. 2, Pg. 377, 1989. | |
| chicken | LD50 | unreported | 6300ug/kg (6.3mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 23, Pg. 1327, 1981. | |
| dog | LD50 | unreported | 500ug/kg (0.5mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 23, Pg. 1327, 1981. | |
| dog | LDLo | intraperitoneal | 1mg/kg (1mg/kg) | Pathologia Veterinaria. Vol. 3, Pg. 331, 1966. | |
| domestic animals - goat/sheep | LD50 | unreported | 1mg/kg (1mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 23, Pg. 1327, 1981. | |
| domestic animals - goat/sheep | LDLo | oral | 2mg/kg (2mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Nature. Vol. 225, Pg. 1062, 1970. |
| duck | LD50 | oral | 335ug/kg (0.335mg/kg) | Proceedings of the Society for Experimental Biology and Medicine. Vol. 123, Pg. 151, 1966. | |
| duck | LD50 | unreported | 335ug/kg (0.335mg/kg) | Japanese Journal of Toxicology. Vol. 2, Pg. 377, 1989. | |
| guinea pig | LD50 | intraperitoneal | 1400ug/kg (1.4mg/kg) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), ZONAL" LIVER: OTHER CHANGES | Journal of Pathology and Bacteriology. Vol. 91, Pg. 277, 1966. |
| guinea pig | LD50 | oral | 2mg/kg (2mg/kg) | Toxicology and Applied Pharmacology. Vol. 19, Pg. 169, 1971. | |
| guinea pig | LD50 | unreported | 1400ug/kg (1.4mg/kg) | Toxicon. Vol. 18, Pg. 121, 1980. | |
| hamster | LD50 | intraperitoneal | 6mg/kg (6mg/kg) | Archives of Pathology. Vol. 83, Pg. 53, 1967. | |
| hamster | LD50 | oral | 10mg/kg (10mg/kg) | LIVER: "HEPATITIS, FIBROUS (CIRRHOSIS, POST-NECROTIC SCARRING)" LIVER: MULTIPLE EFFECTS | Cancer Research. Vol. 29, Pg. 236, 1969. |
| hamster | LD50 | unreported | 10200ug/kg (10.2mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 23, Pg. 1327, 1981. | |
| monkey | LD50 | oral | 2200ug/kg (2.2mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED" BEHAVIORAL: FOOD INTAKE (ANIMAL) | Toxicology and Applied Pharmacology. Vol. 19, Pg. 169, 1971. |
| monkey | LD50 | unreported | 7800ug/kg (7.8mg/kg) | Japanese Journal of Toxicology. Vol. 2, Pg. 377, 1989. | |
| monkey | LDLo | intraperitoneal | 1300ug/kg (1.3mg/kg) | LIVER: OTHER CHANGES | American Journal of Pathology. Vol. 49, Pg. 1023, 1966. |
| mouse | LD50 | intraperitoneal | 9500ug/kg (9.5mg/kg) | Life Sciences, Part 1: Physiology and Pharmacology. Vol. 13, Pg. 1143, 1973. | |
| mouse | LD50 | oral | 9mg/kg (9mg/kg) | Annual Review of Phytopathology. Vol. 12, Pg. 303, 1974. | |
| pig | LD50 | oral | 620ug/kg (0.62mg/kg) | Annual Review of Phytopathology. Vol. 12, Pg. 303, 1974. | |
| pig | LD50 | unreported | 6600ug/kg (6.6mg/kg) | Japanese Journal of Toxicology. Vol. 2, Pg. 377, 1989. | |
| rabbit | LD50 | oral | 400ug/kg (0.4mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | American Journal of Veterinary Research. Vol. 43, Pg. 1027, 1982. |
| rabbit | LD50 | unreported | 300ug/kg (0.3mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 23, Pg. 1327, 1981. | |
| rat | LD50 | intraperitoneal | 6mg/kg (6mg/kg) | Toxicology and Applied Pharmacology. Vol. 25, Pg. 458, 1973. | |
| rat | LD50 | oral | 4800ug/kg (4.8mg/kg) | Cancer Research. Vol. 27, Pg. 2370, 1967. | |
| rat | LD50 | unreported | 6mg/kg (6mg/kg) | Toxicon. Vol. 18, Pg. 121, 1980. |