ChemDB: Chemical Search
Download
Chemical ID: 6110488
Chemical ID:
6110488
Name [?]:
3-(carboxymethyl)-3-hydroxy-butanedioate
SMILES [?]:
C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O
InChi [?]:
InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2
InChi Info:
AuxInfo=1/1/N:1,6,2,7,10,5,3,4,8,9,11,12,13/E:(1,2)(3,4)(7,8,9,10)(11,12)/gE:(1,2)/rA:13cCCOOCCCOO-COO-O/rB:s1;d2;s2;s1;s5;s6;d7;s7;s5;d10;s10;s5;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H6O7-2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -120.2 |
Area: | 324.784 |
Solvation: | -128.319 |
Coulombic: | 7.72073 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 190.108 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | -3.21 |
LogP (Chemaxon): | -1.22 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|