CAS 1162-65-8 AFLATOXIN B1 molecular structure

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CAS RN: 1162-65-8

AFLATOXIN B1

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Product code: starshine_CAS1162-65-8
Purity/Analytical Methods: >99.0%

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1162-65-8 / (3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione

DTXSID70873006 | 4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione | 4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione

Standard CAS: 1162-65-8 Multi CAS: Yes

Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS

1162-65-8

Multi CAS

Yes

Molecular Formula

C17H12O6

Molecular Weight

312.270000

Exact Mass

312.063388

SMILES

COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1

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

InChIKey

OQIQSTLJSLGHID-WNWIJWBNSA-N

Synonyms

DTXSID70873006 4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione 4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione RefChem:935797 GlyTouCan:G00544EH

Physical Properties

Melting Point

514 to 516 °F (NTP, 1992) 268 °C

Physical Description

Aflatoxin b-1 appears as colorless to pale yellow crystals or white powder. Exhibits blue fluorescence. (NTP, 1992) Solid; Exhibits blue fluorescence; [Merck Index] Colorless to pale yellow or white solid; [CAMEO] Faintly yellow powder; Solid

Appearance

Crystals ... exhibits blue fluorescence

State

Solid

Storage Conditions

STORAGE PRECAUTIONS: You should protect this chemical from exposure to light. Keep the container tightly closed under an inert atmosphere, and store it in a freezer. Allow only your most experienced personnel access to this aliquot. (NTP, 1992) PRECAUTIONS FOR "CARCINOGENS": Storage site should be as close as practical to lab in which carcinogens are to be used, so that only small quantities required for ... expt need to be carried. Carcinogens should be kept in only one section of cupboard, an explosion-proof refrigerator or freezer (depending on chemicophysical properties ...) that bears appropriate label. An inventory ... should be kept, showing quantity of carcinogen & date it was acquired ... Facilities for dispensing ... should be contiguous to storage area. /Chemical Carcinogens/

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.29

Rotatable bonds

H-bond acceptors

Molar refractivity

79.07

TPSA

74.97

LogP / Solubility

WLOGP

2.28

MLOGP

2.02

XLogP3

1.6

Consensus LogP

1.97

Log S (ESOL)

-3.47

Class (ESOL)

Poorly soluble

Log S (Ali)

-3.76

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.7

Class (SILICOS-IT)

Poorly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.01

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Yes

Synthetic Accessibility

4.5

Safety & Transport

Pictogram(s)

Acute Toxic Health Hazard

Signal

Danger

GHS Hazard Statements

H300+H310+H330 (89.4%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (97.9%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation] H340 (89.4%): May cause genetic defects [Danger Germ cell mutagenicity]

Precautionary Statement Codes

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

AFLATOXIN B1

Product Availability

1162-65-8 / (3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione

Basic Information

Physical Properties

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

Safety & Transport

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