11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione

• ChemBase ID: 137065
• Molecular Formular: C17H12O7
• Molecular Mass: 328.27298
• Monoisotopic Mass: 328.05830272
• SMILES: COc1cc2c(c3c1c1c(c(=O)o3)C(=O)OCC1)C1C=COC1O2
• Canonical SMILES: COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3
• InChI: InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3
• InChIKey: XWIYFDMXXLINPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0^2,^9.0^3,^7.0^1^3,^1^8]icosa-1,4,9,11,13(18)-pentaene-17,19-dione
• IUPAC Traditional name: aflatoxin G1
• Synonyms: Aflatoxin G1; Aflatoxin G1 solution; 黄曲霉素 G1; 黄曲霉素 G1 溶液

Database IDs

• CAS Number: 1165-39-5
• EC Number: 200-835-2; 214-615-9
• MDL Number: MFCD00005089
• Beilstein Number: 1299768
• PubChem SID: 24860796; 162231330; 24890402
• PubChem CID: 14421

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3682086
• LogD (pH = 7.4): 1.3682086
• Log P: 1.3682086
• Molar Refractivity: 79.8478 cm^3
• Polarizability: 30.937191 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: crystalline
• Flash Point: 2 °C; 35.6 °F

Safety Information

• European Hazard Symbols: Flammable (F); Highly toxic (T+); Harmful (Xn)
• UN Number: 1648; 3462
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 1; 2
• Risk Statements: 11-20/21/22-36; 45-26/27/28
• Safety Statements: 16-36/37; 53-28-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332; H300-H310-H330-H350
• GHS Precautionary statements: P201-P260-P264-P280-P284-P302 + P350; P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1648 3/PG 2; UN 3462 6.1/PG 1
• Storage Temperature: -20°C; 2-8°C

Product Information

• Concentration: 2 μg/mL in acetonitrile; 3.78 μg/g in acetonitrile
• Grade: analytical standard, for environmental analysis; BCR® certified Reference Material
• Biological Source: from Aspergillus flavus
• Empirical Formula (Hill Notation): C17H12O7

DETAILS

Sigma Aldrich - A0138

Biochem/physiol Actions
Hepatocarcinogen. Food contaminant produced by Aspergillus flavus, a common soil fungus.
Warning
Possibly carcinogenic.

Sigma Aldrich - 856223

Warning
Possibly carcinogenic.

Sigma Aldrich - 32756

Warning
Possibly carcinogenic.

Sigma Aldrich - ERMAC059

Legal Information
BCR is a registered trademark of European Commission

Sigma Aldrich - 34032

General description
Certan Vial