Chemical Properties of Aflatoxin B1 (CAS 1162-65-8)

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

InChI Key

OQIQSTLJSLGHID-UHFFFAOYSA-N

Formula

SMILES

COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C=COC1O2

Molecular Weight¹

312.27

CAS

1162-65-8

Other Names

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)-
Cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6a«alpha»,9a«alpha»-tetrahydro-4-methoxy-
AFBI
Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-
1-Cyclopentene-1-carboxylic acid, 2-(3a,8a-dihydro-4-hydroxy-6-methoxyfuro[2,3-b]benzofuran-5-yl)-5-oxo-, «delta»-lactone
2,3,6a«alpha»,9a«alpha»-tetrahydro-4-methoxycyclopenta[c]furo[2',3':4,5]furo[2,3-h]chromene-1,11-dione

ω : Acentric Factor.
Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
IE : Ionization energy (eV).
log₁₀WS : Log10 of Water solubility in mol/l.
logP_oct/wat : Octanol/Water partition coefficient.
McVol : McGowan's characteristic volume (ml/mol).
P_c : Critical Pressure (kPa).
T_boil : Normal Boiling Point Temperature (K).
T_c : Critical Temperature (K).
T_fus : Normal melting (fusion) point (K).
V_c : Critical Volume (m³/kmol).
¹: Molecular weight from the IUPAC atomic weights tables.

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Physical Properties

Property	Value	Unit	Source
ω	0.7562		Relay (1.0) Calculated Property
Δ_fG°	-399.06	kJ/mol	Relay (1.0-beta) Calculated Property
Δ_fH°_gas	-616.38	kJ/mol	Relay (1.0) Calculated Property
Δ_vapH°	112.09	kJ/mol	Relay (1.0) Calculated Property
IE	8.24	eV	Relay (1.0) Calculated Property
log₁₀WS	-4.41		Relay (1.0) Calculated Property
logP_oct/wat	2.276		Crippen Calculated Property
McVol	201.210	ml/mol	McGowan Calculated Property
P_c	1688.62	kPa	Relay (1.0-beta) Calculated Property
T_boil	703.12	K	Relay (1.0) Calculated Property
T_c	1030.58	K	Relay (1.0) Calculated Property
T_fus	451.75	K	Relay (1.0) Calculated Property
V_c	0.821	m³/kmol	Relay (1.0) Calculated Property

Similar Compounds

Aflatoxin G1.

Aflatoxin B2.

3-O,6-O,N-Triacetylnormorphine.

Benzylmorphine.

Nicocodine.

Buprenorphine.

Dihydroergokryptine.

Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3«beta»,5«alpha»,11R,13«beta»,19«alpha»)-.

[2,2'-Bimorphinan]-3,3',6,6'-tetrol, 7,7',8,8'-tetradehydro-4,5:4',5'-diepoxy-17,17'-dimethyl-, (5«alpha»,6«alpha»)-(5'«alpha»,6'«alpha»)-.

Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5«alpha»,6«alpha»)-, bis(trifluoroacetate) (ester).

Triazolo[4,5-d]pyrimidin-7-ol,3h-v-, 5-amino-3-(2',3'-o-isopropylidene-beta-d-ribofuranosyl)-, 5'-diphenyl phosphate (keto form).

Deserpidine.

Paclitaxel.

Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'«alpha»,10«alpha»)-.

Ergotamine.

Find more compounds similar to Aflatoxin B1.

Sources

Cheméo Relay (1.0)
Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
Crippen Method
Crippen Method
McGowan Method
NIST Webbook

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