Isoquinoline
fo-8276c817b83484dc
Identity
- Type
- Neutral molecule
- CAS
- 119-65-3
- EC
- 204-341-8
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 across every transformer
Structure
Alternative labels
5- 2-Azanaphthalene
- 2-Benzazine
- Benzo[c]pyridine
- Isochinolin
- β-Quinoline
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | AWJUIBRHMBBTKR-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H |
| IUPAC name chemrof:IUPAC_name | Isoquinoline |
| Molecular formula chemrof:molecular_formula | C9H7N |
| Molecular mass chemrof:molecular_mass | 129.162 |
| Monoisotopic mass chemrof:monoisotopic_mass | 129.057849, 129.05785 |
| SMILES string chemrof:smiles_string | c1ccc2cnccc2c1 |
Known URLs
25Where 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=119-65-3 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16092 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.003.947 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID2047644 | enrich_references.pubchem_identifier_url |
| DrugBank | https://go.drugbank.com/drugs/DB04329 | enrich_references.chebi_xrefs |
| drugbank.ca | https://www.drugbank.ca/drugs/DB04329 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3395 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL12315 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/isoquinoline | enrich_references.pubchem_identifier_url |
| gmelin | gmelin:3676 | enrich_references.chebi_xrefs |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/JGX76Y85M6 | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0034244 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J43.394B | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C06323 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C06323 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=167821 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=46444 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=ISOQUINOLINE | enrich_references.chebi_xrefs |
| pdb-ccd | pdb-ccd:ISQ | enrich_references.chebi_xrefs |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL12315 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/8405 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=020732 | enrich_references.pubchem_identifier_url |
| reaxys | reaxys:107549 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q412316 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Isoquinoline | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 5a4f0d5e-2665-490e-a9a9-f505a6f5ef3d | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 3f10195b-a0cc-4732-ae20-7f348004d358 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 47157686-347f-4d63-92d3-c1ba3775a8aa | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 9f47d309-b271-47b7-93c8-0d2b206c2307 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| d978c3e6-4eb6-42f5-9ea8-907456f2a120 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 1f7e2125-54bb-4958-99f1-8caed0b0f624 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| ed14aec2-081b-4c29-bf14-b468586316fe | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 24de44f4-e07f-4a73-a2b1-e4e007136cbe | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| ca789ff4-0136-4911-a35d-50a8f5fb297b | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 5d72c87b-6d76-403a-9743-b4a376c9a2b4 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| d46dfad6-8fe5-4096-a442-c7afcf72da7b | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 42a43208-97d1-4b82-ab41-3ebfacf1b110 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| f1f6edb8-cbb5-4263-a6c4-56353646a985 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (57 changes)
Full record
Flow object JSON
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Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works