| CAS Number | 287389-42-8 |
| Catalog Number | AG00BO9M(AGN-PC-0WAHYU) |
| Chemical Name | Citric acid-¹³C₆ |
| IUPAC Name | 2-hydroxy(1,2,3-13C3)propane-1,2,3-tricarboxylic acid |
| InChI | InChI=1S/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)/i1+1,2+1,3+1,4+1,5+1,6+1 |
| InChI Key | KRKNYBCHXYNGOX-IDEBNGHGSA-N |
| MDL Number | MFCD01075573 |
| Molecular Formula | C6H8O7 |
| Molecular Weight | 198.0794 |
| SMILES | [13C](O)([13C](=O)O)([13CH2][13C](=O)O)[13CH2][13C](=O)O |
| Synonyms | Citric acid-13C6,
287389-42-8,
SCHEMBL1331942,
CTK8F8709,
DTXSID80584439,
J-017232,
Citric acid-13C6, 99 atom % 13C, 97% (CP),
2-Hydroxy(~13~C_3_)propane-1,2,3-(~13~C_3_)tricarboxylic acid,
|
| Complexity | 227 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 198.047g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 6 |
| Molecular Weight | 198.077g/mol |
| Monoisotopic Mass | 198.047g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 132A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number