Atropine
PubChem CID: 174174
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| Compound Synonyms | ATROPINE, 51-55-8, dl-Hyoscyamine, Tropine tropate, Atropen, Atropin, dl-Tropyltropate, Atropinol, Eyesules, Isopto-atropine, Troyl tropate, hyoscyamine, Atropina, Atropin-flexiolen, (+,-)-Tropyl tropate, Atropin [German], Atropina [Italian], (+-)-hyoscyamine, Tropine, tropate (ester), (+-)-atropine, Tropic acid, ester with tropine, (+/-)-Atropine, (+/-)-Hyoscyamine, CCRIS 3080, Atropine (USP), Atropine sulfate, Tropic acid, 3-alpha-tropanyl ester, Atropinum, HSDB 2199, DL-Tropanyl 2-hydroxy-1-phenylpropionate, 2-Phenylhydracrylic acid 3-alpha-tropanyl ester, AI3-60219, beta-Phenyl-gamma-oxypropionsaure-tropyl-ester [German], DL-Tropyl tropate, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate, 1alphaH,5alphaH-Tropan-3alpha-ol (+-)-tropate (ester), beta-Phenyl-gamma-oxypropionsaeure-tropyl-ester [German], (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate, tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate, 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropate, MLS000069795, Tropine tropate, DL-Hyoscyamine, DTXSID4020113, CHEBI:16684, 7C0697DR9I, 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate, [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate, [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] 3-hydroxy-2-phenyl-propanoate, endo-(+/-)-alpha-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, Benzeneacetic acid, alpha-(hydroxymethyl)-8-methyl-8-azabicyclo(3,2,1)oct-3-yl ester, endo-(+-)-, NCGC00017333-03, SMR000058248, alpha-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, AB00694549-11, Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-(+-)-, DTXCID20113, 5908-99-6, CAS-51-55-8, Atropen (TN), Protamine & Atropine, Atropine [USP:BAN], EINECS 200-104-8, Tropine (+/-)-tropate, ropine tropate, UNII-7C0697DR9I, (3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL TROPATE, NCGC00159345-02, 3-tropoyloxytropane, Atropine (Standard), MFCD00022622, 1-alpha-H,5-alpha-H-Tropan-3-alpha-ol (+-)-tropate (ester), ATROPINE [MI], ATROPINE [VANDF], ATROPINUM [HPUS], Opera_ID_1088, ATROPINE [MART.], beta-Phenyl-gamma-oxypropionsaure-tropyl-ester, ATROPINE [USP-RS], ATROPINE [WHO-DD], bmse000649, beta-Phenyl-gamma-oxypropionsaeure-tropyl-ester, SCHEMBL2812, Atropine, analytical standard, GTPL320, Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, MLS001148094, MLS002695888, ATROPINE [GREEN BOOK], ATNAA COMPONENT ATROPINE, ATROPINE [EP IMPURITY], ATROPINE [ORANGE BOOK], CHEMBL254656, CHEMBL475124, CHEMBL517712, cid_174174, MEGxp0_001878, Atropine ((+/-)-Hyoscyamin), ATROPINE [EP MONOGRAPH], ATROPINE [USP MONOGRAPH], ATROPINE, (+/-)-, SCHEMBL26698079, ACon1_000046, CHEBI:78734, DUODOTE COMPONENT ATROPINE, HY-B1205R, ATROPINE ((+/-)-), Atropine, >=95.0% (NT), RKUNBYITZUJHSG-PJPHBNEVSA-N, BDBM200229, DTXSID601141720, HMS2089A16, HMS2231G17, HMS3259M13, BCP15060, HY-B1205, Atropine, >=99% (TLC), powder, Tox21_110816, Tox21_111590, Tox21_200487, 1-alpha-H,5-alpha-H-Tropan-3-alpha-ol (+-)-tropate (ester) (8CI), BDBM50403547, s4713, AKOS015955538, CS-4834, DB00572, FA32433, NC00493, NCGC00017333-02, NCGC00017333-04, NCGC00017333-05, NCGC00017333-06, NCGC00142514-01, NCGC00142514-03, NCGC00258041-01, NCGC00385525-01, AS-56020, Benzeneacetic acid, alpha-(hydroxymethyl)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-(+-)-, Atropine, meets USP testing specifications, C1504, C01479, D00113, Q26272, AB00694549-12, AB00694549_14, rac-tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate, BRD-A27290375-001-01-8, BRD-A27290375-065-01-3, BRD-A27290375-330-01-1, Atropine, European Pharmacopoeia (EP) Reference Standard, HOMATROPINE HYDROBROMIDE IMPURITY D [EP IMPURITY], 1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-OL (+/-)-TROPATE (ESTER), (3-exo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl I+/--(hydroxymethyl)benzeneacetate, [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate, [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate, Atropine for peak identification, European Pharmacopoeia (EP) Reference Standard, rac-(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate, 16175-85-2, BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-(3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, ENDO-(+/-)-, Benzeneacetic acid, alpha-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-(+/-)-, Benzeneacetic acid, alpha-(hydroxymethyl)-8-methyl-8-azabicyclo [3.2.1]oct-3-yl ester, endo-(+/-)- |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate |
| Prediction Hob | 1.0 |
| Target Id | NPT262, NPT263, NPT264, NPT265, NPT266, NPT613, NPT221, NPT292 |
| Xlogp | 1.8 |
| Molecular Formula | C17H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RKUNBYITZUJHSG-PJPHBNEVSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -2.16 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.86 |
| Compound Name | Atropine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 289.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 289.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 289.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.668453571428571 |
| Inchi | InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16? |
| Smiles | CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Kopsia Teoi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Scopolia Carniolica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Scopolia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all