6'-methoxycinchonan-9-ol Sulfate (salt)
fo-a06b8c1a6f7975f3
Identity
- Type
- MolecularComplex
- CAS
- 549-56-4
- EC
- 208-970-9
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
5- Cinchonan-9-ol, 6′-methoxy-, (8α,9R)-, sulfate (1:1)
- Cinchonan-9-ol, 6′-methoxy-, (8α,9R)-, sulfate (1:1) (salt)
- Quinine bisulfate
- Quinine hydrogen sulfate
- Quinine, sulfate (1:1) (salt)
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | AKYHKWQPZHDOBW-DSXUQNDKSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C20H24N2O2.H2O4S/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t13-,14-,19-,20+;/m0./s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O |
| IUPAC name chemrof:IUPAC_name | Cinchonan-9-ol, 6′-methoxy-, (8α,9R)-, sulfate (1:1) |
| Molecular formula chemrof:molecular_formula | C20H26N2O6S |
| Molecular mass chemrof:molecular_mass | 422.503 |
| Monoisotopic mass chemrof:monoisotopic_mass | 422.151158 |
| SMILES string chemrof:smiles_string | C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O |
Known URLs
13Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=20317-85-5 | enrich_references.pubchem_identifier_url |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=549-56-4 | enrich_references.consensus_cas_link |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=7778-93-0 | enrich_references.pubchem_identifier_url |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=804-63-7 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.008.156 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.166.784 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1201100 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/quinine-bisulfate | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/quinine-sulfate | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/M201HC068W | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C219269 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/11949689 | enrich_references.pubchem_compound |
| wikidata.org | https://www.wikidata.org/wiki/Q27283368 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 11d13b97-be31-4f08-90ab-1fd6b9c55a38 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 5dfbba7c-0288-4eee-aa1a-b87ae5ff2ff6 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| c6b78d12-7a81-4684-93b5-16896720042d | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| f348d817-b540-4364-a56f-05e6841fe3c8 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 44f3fda4-8547-434d-b497-3782b016743d | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| dfcc2659-99de-406e-bb8b-7dadebf3e1e6 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| abb8da66-9af5-4eb9-a45d-06ca6be9debc | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 8d25d56e-4152-4f07-8100-b04e1f120e48 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| e9c11b90-6186-4a34-a1b0-1a30279802eb | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| e3e8b2ea-9942-4f56-b441-f3a2de817cbd | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| f8368d61-4f89-494d-adcc-2bf91b62600b | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 8234a6be-5e89-41f8-ade8-15254060c238 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 00f96850-d1ec-4a1c-bcb5-5802b514ed72 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
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