structural formula
| business number | 03nc |
|---|---|
| molecular formula | c22h29no4s |
| molecular weight | 403.54 |
| label |
benztropine mesylate, aromatic compounds |
numbering system
cas number:132-17-2
mdl number:mfcd00074784
einecs number:205-048-8
rtecs number:ym3150000
brn number:none
pubchem id:none
physical property data
none yet
toxicological data
1, acute toxicity: human oral tdlo: 100ug/kg
mouse transabdominal ld5o: 65mg/kg
orally administered to rats ld5o: 940mg/kg
rat subcutaneous ld5o: 353mg/kg
mice orally ld5o: 91mg/kg
mouse subcutaneously ld5o: 103mg/kg
mouse intravenously ld5o: 24mg/kg
cat meridian ldlo: 33mg/kg
guinea pig subcutaneously ld5o: 80mg/kg
2, mutagenicity: escherichia coli dna adduct: 10umol/l
ecological data
none yet
molecular structure data
none yet
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp):
2. number of hydrogen bond donors: 1
3. number of hydrogen bond acceptors: 5
4. number of rotatable chemical bonds: 4
5. number of tautomers:
6. topological molecular polar surface area (tpsa):66.8
7. number of heavy atoms: 28
8. surface charge: 0
9. complexity: 433
10. number of isotope atoms: 0
11. determine the number of atomic stereocenters: 2
12. the number of uncertain atomic stereocenters: 0
13. determine the number of stereocenters of chemical bonds: 0
6. topological molecular polar surface area (tpsa): 66.8
7. number of heavy atoms: 28
8. surface charge: 0
9. complexity: 433
10. number of isotope atoms: 0
11. determine the number of atomic stereocenters: 2
12. the number of uncertain atomic stereocenters: 0
13. determine the number of stereocenters of chemical bonds: 0
14. uncertain number of chemical bond stereocenters: 0
15. number of covalent bond units: 2
properties and stability
none yet
storage method
none yet
synthesis method
none yet
purpose
none yet
��; mso-bidi-font-family: 宋体”>14. uncertain number of chemical bond stereocenters: 0
15. number of covalent bond units: 2
properties and stability
none yet
storage method
none yet
synthesis method
none yet
purpose
none yet
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