Consensus flow list

4,5-dichloro-2-octyl-3(2h)-isothiazolone

fo-c28fbc5eac1d03ed

Identity

Type
NeutralMolecule
CAS
64359-81-5
EC
264-843-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for 4,5-dichloro-2-octyl-3(2h)-isothiazolone

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
environmental contaminant CHEBI:78298 Any minor or unwanted substance introduced into the environment that can have undesired effects. 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

33

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string PORQOHRXAJJKGK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
IUPAC name chemrof:IUPAC_name 4,5-dichloro-2-octyl-3(2h)-isothiazolone
Molecular formula chemrof:molecular_formula C11H17Cl2NOS
Molecular mass chemrof:molecular_mass 282.236
Monoisotopic mass chemrof:monoisotopic_mass 281.04079, 281.040791
SMILES string chemrof:smiles_string CCCCCCCCn1sc(Cl)c(Cl)c1=O

Known URLs

14

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=64359-81-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83518 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.058.930 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5032315 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL110764 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/HCY9Q844W2 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J286.903I enrich_references.pubchem_identifier_url
patent patent:NZ524752 enrich_references.chebi_xrefs
patent patent:US2010256204 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/91688 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/24850171 enrich_references.chebi_xrefs
reaxys reaxys:1110842 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q1209407 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Dichlorooctylisothiazolinone enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3e4d77a6-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4d9a8790-3ddd-11dd-92f8-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
9ff0b45d-cef7-4571-9832-c379bb590886 Environmental → Air → Indoor EF 3.1 kg 2
4d9a8790-3ddd-11dd-92f7-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-92f9-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4d9a8790-3ddd-11dd-92f6-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-92f4-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-92fd-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-92f5-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-92fb-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9d0f-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
4d9a8790-3ddd-11dd-92fa-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
4d9a8790-3ddd-11dd-92fc-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
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