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Ochratoxin alpha

CAT: 0926-FO167139-02Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FO167139-02Size:1 mg
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CAS Number
19165-63-0
MDL Number
MFCD29036834
Smiles
C[C@@H]1CC2=C (C=C (C (=C2C (=O) O1) O) C (=O) O) Cl
Molecular Formula
C11H9ClO5
Molecular Weight
256.64 g/mol
Controlled
No

Chemical Information

Ochratoxin alpha

Ochratoxin alpha is a member of the class of isocoumarins that is 1-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid carrying additional methyl, chloro and hydroxy substituents at positions 3, 5 and 8 respectively. A non-toxic metabolite of the mycotoxin ochratoxin A. It has a role as a human xenobiotic metabolite, a bacterial xenobiotic metabolite, a marine xenobiotic metabolite and a human urinary metabolite. It is a member of benzoic acids, a member of phenols, an organochlorine compound, a member of isocoumarins and a member of isochromanes. It is a conjugate acid of an ochratoxin alpha(1-).

CAS Number19165-63-0
PubChem CID107911
IUPAC Name(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
Molecular FormulaC11H9ClO5
Molecular Weight256.64
XLogP3.4
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count17
Formal Charge0
Complexity345
SMILES
C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)O)Cl
InChI
InChI=1S/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)/t4-/m1/s1
InChIKey
OSFWJKYWJMZKSM-SCSAIBSYSA-N
Chemical Structure
2D Structure
2D structure of Ochratoxin alpha
CAS: 19165-63-0
CID: 107911
Formula: C11H9ClO5
MW: 256.64
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight256.64
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass256.0138511
Monoisotopic Mass256.0138511
Topological Polar Surface Area83.8 Ų
Heavy Atom Count17
Formal Charge0
Complexity345
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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