Aflatoxin B1

C₁₇H₁₂O₆CAS 1162-65-8312.28 g/mol

Open in Covalent MOL file

Acetal Alkene Ether Ketone

Properties

Molecular formula: C₁₇H₁₂O₆
Molar mass: 312.28 g/mol
Exact mass: 312.0634 Da
Melting point: 268–269 °C
Water solubility: < 1 g/L (22.2 °C)
logP: 2.28Crippen estimate
Polar surface area: 75.0 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 1
Stereocentres: S, Rin SMILES atom order

Hazards

Danger

H300+H310+H330 Fatal if swallowed, in contact with skin or if inhaled89.4% of notifiers
H300 Fatal if swallowed100% of notifiers
H310 Fatal in contact with skin97.9% of notifiers
H330 Fatal if inhaled100% of notifiers
H340 May cause genetic defects89.4% of notifiers
H350 May cause cancer100% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P320, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

1162-65-8

SMILES

COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C=CO[C@@H]1O2

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

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.39 (d, J = 7.0 Hz, 1H), 6.19 (d, J = 5.5 Hz, 1H), 6.16 (s, 1H), 4.73 (dd, J = 6.8, 5.5 Hz, 1H), 4.50 (t, J = 6.9 Hz, 1H), 3.80 (s, 3H), 3.14 (t, J = 7.0 Hz, 2H), 2.47 (t, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 209.3, 161.4, 161.2, 159.0, 156.9, 148.3, 140.8, 123.6, 119.5, 119.3, 108.5, 107.2, 96.9, 56.0, 52.7, 35.8, 33.4.

[M + H]+

[M + H]+ Calcd for C17H13O6 313.0707

[M + Na]+

[M + Na]+ Calcd for C17H12NaO6 335.0526

[M − H]−

[M − H]− Calcd for C17H11O6 311.0561

Elemental analysis

Anal. Calcd for C17H12O6: C, 65.39; H, 3.87.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names

1H,11H-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)-
Cyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6aα,9aα-tetrahydro-4-methoxy-
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)-
1-Cyclopentene-1-carboxylic acid, 2-(3a,8a-dihydro-4-hydroxy-6-methoxyfuro[2,3-b]benzofuran-5-yl)-5-oxo-, δ-lactone
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)-
(6aR,9aS)-2,3,6a,9a-Tetrahydro-4-methoxy-1H,11H-cyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione
AFB1
(-)-Aflatoxin B1
NSC 529592

Work with Aflatoxin B1

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5,6-Dimethoxy-1-indanone2107-69-933 % similar 4-Methoxy-2,3-dihydro-1H-inden-1-one13336-31-732 % similar Loureirin B119425-90-030 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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