Consensus flow list

Identity

Type
NeutralMolecule
CAS
125116-23-6
EC
603-031-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Metconazole

What it is used for

3

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
agrochemical CHEBI:33286 An agrochemical is a substance that is used in agriculture or horticulture. ChEBI
fungicide CHEBI:24127 A substance used to destroy fungal pests. ChEBI
pesticide CHEBI:25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. ChEBI

Alternative labels

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string XWPZUHJBOLQNMN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3
IUPAC name chemrof:IUPAC_name 5-(4-chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol
Molecular formula chemrof:molecular_formula C17H22ClN3O
Molecular mass chemrof:molecular_mass 319.836
Monoisotopic mass chemrof:monoisotopic_mass 319.14514
SMILES string chemrof:smiles_string CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1

Known URLs

16

Where 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=125116-23-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81773 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.125.390 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4034497 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1883512 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J676.712E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C18476 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C18476 enrich_references.pubchem_identifier_url
patent patent:US2011070278 enrich_references.chebi_xrefs
patent patent:WO2011037968 enrich_references.chebi_xrefs
pesticides pesticides:metconazole enrich_references.chebi_xrefs
ppdb ppdb:451 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/86210 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/24317365 enrich_references.chebi_xrefs
reaxys reaxys:8333708 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q1519339 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
da4c68c6-4ca3-499e-ace0-a9aaf8e6c5ed Environmental → Air → Aircraft cruise height EF 3.1 kg 2
9620d947-fcfe-4310-af14-8de787f782f7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
fe21194c-d9b9-42f6-8de8-822fd6a8c755 Environmental → Air → Indoor EF 3.1 kg 2
c6a30466-afa6-4caa-a596-02c79beace3b Environmental → Air → Long-term EF 3.1 kg 0
98b41ee3-25c0-4c74-9337-60a3975f079d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ac501b34-401d-4d99-8b9e-63c410ac09cd Environmental → Air → Unknown EF 3.1 kg 2
4ec68631-75ce-4d0d-a501-15e7d53e4132 Environmental → Ground → Agricultural EF 3.1 kg 2
ee9a6b26-e262-4b8b-9616-fa9be33024bb Environmental → Ground → Non-agricultural EF 3.1 kg 2
6df530a1a10fac565b28e84b5087c90807c6f06c Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
7f9e1315-9085-43b1-aa64-afd826586129 Environmental → Ground → Unknown EF 3.1 kg 2
819c1b82-ffb8-45c8-ac4e-b6524fe9cf2d Environmental → Water → Long-term EF 3.1 kg 0
89eb2d0d-739a-4425-9bcb-0a6e40cf50ea Environmental → Water → Ocean EF 3.1 kg 2
71aa6727-d1ac-4304-9ad8-73148b07549d Environmental → Water → Surface water EF 3.1 kg 2
e2cbfc86-1478-4ac4-b59a-80f412c6ee24 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
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