AFLATOXIN P1

The Cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione,2,3,6a,9a-tetrahydro-4-hydroxy-, (6aR,9aS)-, with the CAS registry number 32215-02-4, is also known as Cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6aa,9aa-tetrahydro-4-hydroxy- (8CI). This chemical's molecular formula is C₁₆H₁₀O₆ and molecular weight is 298.249. What's more, its systematic name is (6aR,9aS)-4-Hydroxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione. It is oxidative metabolite of Aflatoxin B1 and can show the highest risk of hepatocellular carcinoma. Its classification code is Mutation Data.

Physical properties about Cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione,2,3,6a,9a-tetrahydro-4-hydroxy-, (6aR,9aS)-: (1)ACD/LogP: 0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.68; (4)ACD/LogD (pH 7.4): 0.18; (5)ACD/BCF (pH 5.5): 1.92; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 55.04; (8)ACD/KOC (pH 7.4): 17.6; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 71.06 Å²; (13)Index of Refraction: 1.75; (14)Molar Refractivity: 71.17 cm³; (15)Molar Volume: 174.6 cm³; (16)Surface Tension: 85.6 dyne/cm; (17)Density: 1.7 g/cm³; (18)Flash Point: 211.9 °C; (19)Enthalpy of Vaporization: 85.39 kJ/mol; (20)Boiling Point: 544.5 °C at 760 mmHg; (21)Vapour Pressure: 1.81E-12 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health at low levels. It’s very toxic by inhalation, in contact with skin and if swallowed. It may cause cancer and heritable genetic damage. You should avoid exposuring it. You had better obtain special instructions before use. Therefore, you should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C5\C1=C(\c4c(OC1=O)c2c(O[C@H]3O\C=C/[C@@H]23)cc4O)CC5
(2) InChI: InChI=1/C16H10O6/c17-8-2-1-6-11-9(18)5-10-13(7-3-4-20-16(7)21-10)14(11)22-15(19)12(6)8/h3-5,7,16,18H,1-2H2/t7-,16+/m0/s1
(3) InChIKey: NRCXNPKDOMYPPJ-HYORBCNSBZ

The toxicity data is as follows: