Consensus flow list

Hexythiazox

fo-463cb38838e0137a

Identity

Type
NeutralMolecule
CAS
78587-05-0
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Hexythiazox

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

What it is used for

2

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
acaricide CHEBI:22153 A substance used to destroy pests of the subclass Acari (mites and ticks). 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

20

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string XGWIJUOSCAQSSV-XHDPSFHLSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21), InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@H]1[C@H](c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1
IUPAC name chemrof:IUPAC_name (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-2-keto-4-methyl-thiazolidine-3-carboxamide, (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxidanylidene-1,3-thiazolidine-3-carboxamide, (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide, (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-3-thiazolidinecarboxamide, (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-thiazolidine-3-carboxamide
Molecular formula chemrof:molecular_formula C17H21ClN2O2S
Molecular mass chemrof:molecular_mass 352.881, 352.887
Monoisotopic mass chemrof:monoisotopic_mass 352.101227, 352.10123
SMILES string chemrof:smiles_string CC1C(c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1

Known URLs

15

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
beilstein beilstein:8646715 enrich_references.chebi_xrefs
beilstein beilstein:9001643 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=78587-05-0 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39326 enrich_references.chebi_id_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39328 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.124.859 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7024299 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1904578 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9A1P1MCC1L enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J239.719F enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C18467 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C18467 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=56238 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13218777 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q2718012 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
d771627e-19e6-45ec-aa6f-24ac319f07c6 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
65045e7a-0df2-446a-a580-c52b12dd7807 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
da81d241-5264-49f6-bef9-0e87624194da Environmental → Air → Indoor EF 3.1 kg 4
15d9d977-bdfa-4b5d-956b-e72dd64a2f74 Environmental → Air → Long-term EF 3.1 kg 0
0ad070a2-11f1-417f-8134-ec65a7cb325f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
69544045-c32a-4f2c-8379-132849153fe2 Environmental → Air → Unknown EF 3.1 kg 4
932c9364-3bf3-44ac-b3d8-a4cf9346c651 Environmental → Ground → Agricultural EF 3.1 kg 4
84825ec3-f5cf-4da3-a6c2-0070b188107b Environmental → Ground → Non-agricultural EF 3.1 kg 4
ca4704911c51e98823e1c7e315988efdb8530e8a Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
8630f9dc-9229-4783-ad76-295e65c8c5c0 Environmental → Ground → Unknown EF 3.1 kg 4
0d7a2081-1005-4521-9e3b-bff3e4fdc062 Environmental → Water → Long-term EF 3.1 kg 0
cacd4f41-4430-4e50-b248-ed3b05999854 Environmental → Water → Ocean EF 3.1 kg 4
ab48f3e9-042c-4ccc-bc14-cd9140fbeffc Environmental → Water → Surface water EF 3.1 kg 4
13998cf0-af38-4c63-afc0-22ff90942a09 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
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