| CAS Number | 138722-96-0 |
| Catalog Number | AG009B7V(AGN-PC-0PN869) |
| Chemical Name | Atrazine mercapturate |
| IUPAC Name | (2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid |
| InChI | InChI=1S/C13H22N6O3S/c1-5-14-11-17-12(15-7(2)3)19-13(18-11)23-6-9(10(21)22)16-8(4)20/h7,9H,5-6H2,1-4H3,(H,16,20)(H,21,22)(H2,14,15,17,18,19)/t9-/m0/s1 |
| InChI Key | JYBXBVCDDNBLJW-VIFPVBQESA-N |
| MDL Number | MFCD11616797 |
| Molecular Formula | C13H22N6O3S |
| Molecular Weight | 342.4172 |
| SMILES | CCNC1=NC(NC(C)C)=NC(SC[C@H](NC(C)=O)C(O)=O)=N1 |
| Synonyms | atrazine mercapturate,
atrazine mercapturic acid,
ATRAZINE MERCAPTURATE,
138722-96-0,
(2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid,
Atrazine mercapturic acid,
AC1L43FL,
DTXSID90160763,
ZINC5853888,
Atrazine-mercapturate 100 microg/mL in Acetonitrile,
J-007167,
L-Cysteine, N-acetyl-S-(4-(ethylamino)-6-((1-methylethyl)amino)-1,3,5-triazin-2-yl)-,
CID178512,
(2S)-2-acetamido-3-[[4-ethylamino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic Acid,
|
| Complexity | 398 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 342.147g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 342.418g/mol |
| Monoisotopic Mass | 342.147g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 154A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number