3-METHYLGLUTACONIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F4N4BX780X
EPA CompTox DTXSID80863615

Structure

InChI Key WKRBKYFIJPGYQC-DUXPYHPUSA-N
Smiles [H]C(C(O)=O)=C(C)CC(O)=O;CC(/CC(O)=O)=CC(O)=O
InChI
InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O4
Molecular Weight 144.04
AlogP 0.49
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 74.6
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 5746-90-7
NORMAN SUSDAT
FDA SRS F4N4BX780X
CONTENTS