1,1,1-propanetricarboxylate
C₆H₅O₆-₃·173.100 g/mol·CID 21864432
IUPAC: propane-1,1,1-tricarboxylate
Also known as: propane-1,1,1-tricarboxylate, propanetricarboxylate, CHEBI:87985, CEGRHPCDLKAHJD-UHFFFAOYSA-K, Q27160002
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
173.100g/mol
Exact Mass
173.008613Da
Monoisotopic Mass
173.008613Da
XLogP
1.9
Polar Surface Area
120.0Ų
Complexity
178
Formal Charge
-3
H-Bond Donors
0
H-Bond Acceptors
6
Rotatable Bonds
1
Heavy Atoms
12
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 173.1 g/mol
MW ≤ 500
✓ 1.9
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 6
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C6H8O6/c1-2-6(3(7)8,4(9)10)5(11)12/h2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-3
Isomers8 compounds with formula C₆H₅O₆-₃
2-methyl-6-oxopyran-4-olate
CID 25201324 · 125.1 g/mol
2-(2-oxo-3H-furan-5-yl)acetate
CID 23615198 · 141.1 g/mol
2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxofuran-3-olate
CID 44123501 · 173.1 g/mol
2-[(2S)-5-oxo-2H-furan-2-yl]acetate
CID 20846022 · 141.1 g/mol
(1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
CID 70678568 · 141.1 g/mol
5-(dihydroxymethyl)furan-2-carboxylate
CID 86290065 · 157.1 g/mol
2-(1,2-dihydroxyethyl)-4,5-dioxofuran-3-olate
CID 49791981 · 173.1 g/mol
2-(5-oxo-2H-furan-2-yl)acetate
CID 23615314 · 141.1 g/mol