4-Methylcatechol
fo-ef2737736ec8e7ea
Identity
- Type
- Neutral molecule
- CAS
- 452-86-8
- EC
- 207-214-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 58 across every transformer
Structure
Alternative labels
18- 1,2-Benzenediol, 4-methyl-
- 1,2-Dihydroxy-4-methylbenzene
- 1-Methyl-3,4-dihydroxybenzene
- 2-Hydroxy-4-methylphenol
- 3,4-Dihydroxytoluene
- 4-Methyl-1,2-benzediol
- 4-Methyl-1,2-benzenediol
- 4-Methyl-1,2-dihydroxybenzene
- 4-Methylbenzcatechin
- 4-methylbenzene-1,2-diol
- 4-methylpyrocatechol
- 5-Methylcatechol
- Homocatechol
- Homopyrocatechol
- p-Methylcatechol
- p-Methylpyrocatechol
- Pyrocatechol, 4-methyl-
- Toluene-3,4-diol
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | ZBCATMYQYDCTIZ-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 |
| IUPAC name chemrof:IUPAC_name | 4-Methylcatechol |
| Molecular formula chemrof:molecular_formula | C7H8O2 |
| Molecular mass chemrof:molecular_mass | 124.139 |
| Monoisotopic mass chemrof:monoisotopic_mass | 124.052429, 124.05243 |
| SMILES string chemrof:smiles_string | Cc1ccc(O)c(O)c1 |
Known URLs
24Where 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=452-86-8 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.006.559 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID5020861 | enrich_references.pubchem_identifier_url |
| DrugBank | https://go.drugbank.com/drugs/DB04120 | enrich_references.chebi_xrefs |
| drugbank.ca | https://www.drugbank.ca/drugs/DB04120 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=17489 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL158766 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/12GLI7JGB3 | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0000873 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.755J | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C06730 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C06730 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00002660 | enrich_references.chebi_xrefs |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37477 | enrich_references.pubchem_identifier_url |
| pdb-ccd | pdb-ccd:MCT | enrich_references.chebi_xrefs |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL158766 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/9958 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=002963 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/18499097 | enrich_references.chebi_xrefs |
| reaxys | reaxys:636512 | enrich_references.chebi_xrefs |
| umbbd.compound | umbbd.compound:c0126 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q15303189 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/4-Methylcatechol | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 48e6cc3e-0fe5-43f1-a110-d120c052f1bb | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| f43e30a4-014f-4fb3-b03d-44cddb03bc94 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 0fddc062-6d15-4c7f-a799-86327cd0004e | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 026b3b61-b687-4e3c-af2f-3eab446fe954 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 7542aa0d-5643-4b3d-b0de-6c5356de04b1 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 511a70e2-9179-4c8e-87e5-dd1572d2d324 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 50e4d852-bbd9-4e3a-b185-a83d6f6c91da | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| d2afe5ef-2776-4ef8-89a1-c9c416195c0b | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 008aaf3c-44b8-4342-8399-c10bd6b4bbe6 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 4190868c-f350-4a10-92fd-a9a5176da226 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| a7657bb5-6c55-45f3-a3e4-9e7a27660096 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 2c27ec4a-1c3a-4343-ba39-c3225dcfcaea | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 1fa883c8-efb1-4101-9ea3-7da9b386f0ed | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (58 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