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7220-81-7 molecular structure
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(3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione

ChemBase ID: 132372
Molecular Formular: C17H14O6
Molecular Mass: 314.28946
Monoisotopic Mass: 314.07903817
SMILES and InChIs

SMILES:
COc1cc2c(c3c1c1c(c(=O)o3)C(=O)CC1)[C@@H]1CCO[C@@H]1O2
Canonical SMILES:
COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3
InChI:
InChI=1S/C17H14O6/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/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1
InChIKey:
WWSYXEZEXMQWHT-WNWIJWBNSA-N

Cite this record

CBID:132372 http://www.chembase.cn/molecule-132372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
IUPAC Traditional name
(3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
Synonyms
Aflatoxin B2 solution
Aflatoxin B2
(6aR,9aS)-2,3,6a,8,9,9a-Hexahydro-4-methoxycyclopenta[c]furo[3’,2’:4,5]furo[2,3-h][1]benzopyran-1,11-dione
Dihydroaflatoxin B1
Dihydroaflatoxine B1
Aflatoxin B2
黄曲霉素 B2 溶液
黄曲霉素 B2
CAS Number
7220-81-7
EC Number
230-618-8
200-835-2
MDL Number
MFCD00078140
Beilstein Number
1355115
PubChem SID
162226649
24891405
24860799
PubChem CID
2724360

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.788992  H Acceptors
H Donor LogD (pH = 5.5) 1.5724019 
LogD (pH = 7.4) 1.5724019  Log P 1.5724019 
Molar Refractivity 78.492 cm3 Polarizability 30.373175 Å3
Polar Surface Area 71.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
>270°C (dec.) expand Show data source
Flash Point
2 °C expand Show data source
35.6 °F expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
RTECS
GY1722000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1648 expand Show data source
3462 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
1 expand Show data source
2 expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
45-26/27/28 expand Show data source
Safety Statements
16-36/37 expand Show data source
53-28-36/37-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H312-H319-H332 expand Show data source
H300-H310-H330-H350 expand Show data source
GHS Precautionary statements
P201-P260-P264-P280-P284-P301 + P310 expand Show data source
P201-P260-P264-P280-P284-P302 + P350 expand Show data source
P210-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1648 3/PG 2 expand Show data source
UN 3462 6.1/PG 1 expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Concentration
0.5 μg/mL in acetonitrile expand Show data source
3.80 μg/g in acetonitrile expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
BCR® certified Reference Material expand Show data source
Certificate of Analysis
Download expand Show data source
Biological Source
from Aspergillus flavus expand Show data source
Empirical Formula (Hill Notation)
C17H14O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - A9887 external link
Biochem/physiol Actions
Hepatocarcinogen. Food contaminant produced by Aspergillus flavus, a common soil fungus.
Warning
可能致癌。
Sigma Aldrich - 05033 external link
Warning
Possibly carcinogenic.
Sigma Aldrich - 32755 external link
Warning
Possibly carcinogenic.
Sigma Aldrich - 34034 external link
General description
Certan Vial
Sigma Aldrich - ERMAC058 external link
Legal Information
BCR is a registered trademark of European Commission
Toronto Research Chemicals - A357465 external link
Aflatoxins B1, B2, G1, G2 as secondary metabolites of fungal species such as Aspergillus flavus or Aspergillus parasiticus growing on a variety of foods (peanuts, nuts, spices, cereals). Aflatoxins are a group of very carcinogenic mycotoxins with hepatot

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cifford, R., et al.: Nature, 209, 312 (1966)
  • • Wogan, et al.: Food Cosmet. Toxicol., 12, 681 (1966)
  • • Sinz, M.W., et al.: J. Toxicol. Toxin Rev., 10, 87 (1966)
  • • Shantha, T., et al.: Nat. Toxins, 7, 175 (1966)
  • • Kim, J., et al.: J. Food Prod., 63, 1295 (2000)
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PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

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