Consensus flow list

N-((2s)-oxiran-2-ylmethyl)-1h-isoindol-1,3(2h)-dione

fo-4c0a3557a83be1b7

Identity

Type
NeutralMolecule
CAS
161596-47-0
EC
454-720-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for N-((2s)-oxiran-2-ylmethyl)-1h-isoindol-1,3(2h)-dione

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

Alternative labels

18

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DUILGEYLVHGSEE-ZETCQYMHSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H9NO3/c13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7/h1-4,7H,5-6H2/t7-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string O=C1c2ccccc2C(=O)N1C[C@H]1CO1
IUPAC name chemrof:IUPAC_name N-((2s)-oxiran-2-ylmethyl)-1h-isoindol-1,3(2h)-dione
Molecular formula chemrof:molecular_formula C11H9NO3
Molecular mass chemrof:molecular_mass 203.197
Monoisotopic mass chemrof:monoisotopic_mass 203.058243
SMILES string chemrof:smiles_string O=C1c2ccccc2C(=O)N1CC1CO1

Known URLs

8

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=161596-47-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.104.438 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.132.234 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID80352110 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9GA7C6L4S5 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.782.026C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/719412 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72470997 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
2749530d-2196-4303-b6ea-00f0f2c04042 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
2191cbd4-27ce-4d97-9651-aeb0559eb79d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
f0b1d133-f7b4-405b-8ed5-269ba2b92512 Environmental → Air → Indoor EF 3.1 kg 0
9f5fb08c-1a08-4d15-901f-28726d67e855 Environmental → Air → Long-term EF 3.1 kg 0
b4d5d293-bff9-4ddf-88f7-8d13e00263d5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
b4a35ce1-6a04-4def-8da3-9924d043630a Environmental → Air → Unknown EF 3.1 kg 0
000bb648-6c85-4f91-961a-1087eb298de7 Environmental → Ground → Agricultural EF 3.1 kg 0
7f6af6c6-d36d-4a18-959b-edf81253a086 Environmental → Ground → Non-agricultural EF 3.1 kg 0
cfc5de29-7158-426d-b5d5-b86ec165f376 Environmental → Ground → Unknown EF 3.1 kg 0
9729aec2-3f13-4fa2-8065-258d86bec21c Environmental → Water → Long-term EF 3.1 kg 0
2a8bc413-e1d8-41e4-801e-2c52cec73224 Environmental → Water → Ocean EF 3.1 kg 0
816fd5c4-9cd4-48d2-9908-33906c080a40 Environmental → Water → Surface water EF 3.1 kg 0
4253df6e-c685-4179-aab4-e008cae4fb62 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
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  "references": [
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