| CAS Number | 947175-17-9 |
| Catalog Number | AG00JKHP(AGN-PC-0WBOIK) |
| Chemical Name | 6-Chloro-4-methylumbelliferyl beta-D-glucuronide |
| IUPAC Name | (2S,3S,4S,5R,6S)-6-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| InChI | InChI=1S/C16H15ClO9/c1-5-2-10(18)24-8-4-9(7(17)3-6(5)8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-4,11-14,16,19-21H,1H3,(H,22,23)/t11-,12-,13+,14-,16+/m0/s1 |
| InChI Key | XDHZEATXDFGBFI-JHZZJYKESA-N |
| MDL Number | MFCD15146339 |
| Molecular Formula | C16H15ClO9 |
| Molecular Weight | 386.7379 |
| SMILES | CC1=CC(=O)Oc2cc(O[C@@H]3OC([C@H](O)C(O)[C@H]3O)C(=O)O)c(Cl)cc12 |
| Synonyms | 947175-17-9,
6-Chloro-4-methylumbelliferyl beta-D-glucuronide,
6-Chloro-4-methylumbelliferyl beta-d glucuronide,
6-chloro-4-methylumbelliferyl -b-D glucuronide,
C16H15ClO9,
SCHEMBL4020348,
5970AH,
MFCD15146339,
ZINC95921675,
AKOS026674403,
6-Chloro-4-methylumbelliferone beta-D-glucuronide,
W-200016,
|
| Complexity | 609 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 386.04g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 386.737g/mol |
| Monoisotopic Mass | 386.04g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 143A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number