5-Nitrovanillin
fo-15a459f5b8288928
Identity
- Type
- Neutral molecule
- CAS
- 6635-20-7
- EC
- 229-633-2
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 across every transformer
Structure
Alternative labels
8- 3-methoxy-4-hydroxy-5-nitrobenzaldehyde
- 3-Nitro-4-hydroxy-5-methoxybenzaldehyde
- 4-hydroxy-3-methoxy-5-nitro-benzaldehyde
- 4-hydroxy-3-methoxy-5-nitrobenzaldehyde
- 4-Hydroxy-5-methoxy-3-nitrobenzaldehyde
- 5-Nitro-4-hydroxy-3-methoxybenzaldehyde
- Benzaldehyde, 4-hydroxy-3-methoxy-5-nitro-
- Vanillin, 5-nitro-
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | ZEHYRTJBFMZHCY-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3 |
| IUPAC name chemrof:IUPAC_name | 5-Nitrovanillin |
| Molecular formula chemrof:molecular_formula | C8H7NO5 |
| Molecular mass chemrof:molecular_mass | 197.146 |
| Monoisotopic mass chemrof:monoisotopic_mass | 197.03242, 197.032422 |
| SMILES string chemrof:smiles_string | COc1cc(C=O)cc([N+](=O)[O-])c1O |
Known URLs
14Where 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=6635-20-7 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48385 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.026.940 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID2075344 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=16932 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=35352 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/G6SQ47R9WB | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J238K | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=56962 | enrich_references.pubchem_identifier_url |
| patent | patent:WO2005063693 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/81134 | enrich_references.pubchem_compound |
| reaxys | reaxys:1973746 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q27121176 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/5-Nitrovanillin | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 1413eb40-7d97-43f2-9690-8369be09d87c | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 7504fa09-983f-4188-b6fc-5acacfc09fa4 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| c18e874b-2f63-43d0-95e7-2477b425bcc9 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| f24fb42c-3582-4025-9a19-bc45ab61b29b | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 66cdd6e2-8522-4708-85cc-2e69e6a02dfa | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| f9e2000c-9328-49b6-9de2-c7b1306f6c02 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 7d7ec07c-cd6a-45c9-8ea5-10002a72640d | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| a18d5d5a-9bbd-4b11-b6c4-97ecf150b8b5 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| c468916d-1705-41a9-9e75-5afb7e5316e8 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 460b4044-babf-43b6-b5f1-3439684b9914 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 3d9da864-6d2c-4701-97ec-cc2e50f16ee2 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| ebc7ce5a-ecca-49e0-bcf7-a1ad945cbc91 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 0078e891-f237-4542-a3ec-8b047ad682ff | 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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"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0078e891-f237-4542-a3ec-8b047ad682ff",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"6635-20-7"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=6635-20-7"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=6635-20-7"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"229-633-2"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=229-633-2"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"http://www.w3.org/2004/02/skos/core#definition": [
{
"@value": "A member of the class of benzaldehydes that is vanillin in which the hydrogen ortho- to the hydroxy group is substituted by a nitro group.",
"@language": "en",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_definition",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_48385"
],
"prov:wasDerivedFrom": "chebi.definition"
}
}
],
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}
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