Consensus flow list

M-phenoxybenzyl Trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate

fo-0fb84ab0e6aa1a57

Identity

Type
Neutral molecule
CAS
61949-77-7
EC
263-347-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for M-phenoxybenzyl Trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate

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

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string RLLPVAHGXHCWKJ-MJGOQNOKSA-N, RLLPVAHGXHCWKJ-PKOBYXMFSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(Oc2ccccc2)c1
IUPAC name chemrof:IUPAC_name M-phenoxybenzyl Trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate
Molecular formula chemrof:molecular_formula C21H20Cl2O3
Molecular mass chemrof:molecular_mass 391.294
Monoisotopic mass chemrof:monoisotopic_mass 390.07895
SMILES string chemrof:smiles_string CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1

Known URLs

23

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=51877-74-8 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=54774-47-9 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=61949-77-7 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62523 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.057.571 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.150.363 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4037611 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7058254 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8058116 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL589355 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL600685 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5O0SBK88B7 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/MQP2PAM1G5 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/WTX0TDW4JB enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J13.107E enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J301.802D enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/C19864 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=143675 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=62263 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/40159 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/43859 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27131987 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q81976272 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
3442e6af-c8a2-4d69-8b7b-9bc8ec4617fb Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e90e5d0a-5683-4380-9ecc-88abc1d4cf6a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
16d8ade5-6489-4ddd-88c7-2eb9b8130963 Environmental → Air → Indoor EF 3.1 kg 2
9ee62ec1-c9fd-42d4-b370-7bf08c9a64f8 Environmental → Air → Long-term EF 3.1 kg 0
ee62a0e7-ad14-49f3-b12e-db05b19c5d63 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
c16a1ecf-0189-4b86-9999-ad582039304e Environmental → Air → Unknown EF 3.1 kg 2
08de3bd5-24e6-4705-a4fa-07f394ea2f71 Environmental → Ground → Agricultural EF 3.1 kg 2
f7b16682-0feb-42b5-b796-b02503e2a5e9 Environmental → Ground → Non-agricultural EF 3.1 kg 2
9d64644696016eddad8a4c3ab0b5ecdac0aa0bdc Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
079528dd-733f-406b-8ee7-8c99d7321781 Environmental → Ground → Unknown EF 3.1 kg 2
3378ecea-c761-464f-8c78-b1a9d68ca6c2 Environmental → Water → Long-term EF 3.1 kg 0
4717ddb5-7287-40aa-8312-bd557bda6085 Environmental → Water → Ocean EF 3.1 kg 2
28075761-eafb-4f80-bc37-f3a82963f0c7 Environmental → Water → Surface water EF 3.1 kg 2
10533aa9-1da2-4427-98d7-184894ac150a 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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