Consensus flow list

Identity

Type
NeutralMolecule
CAS
4433-79-8
EC
224-638-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide

Alternative labels

23

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MOUVJGIRLPZEES-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)
IUPAC name chemrof:IUPAC_name N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide
Molecular formula chemrof:molecular_formula C12H14ClNO4
Molecular mass chemrof:molecular_mass 271.7
Monoisotopic mass chemrof:monoisotopic_mass 271.061136
SMILES string chemrof:smiles_string COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl

Known URLs

9

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=4433-79-8 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.022.399 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5029265 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=50638 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3185016 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/J086QHJ1OC enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J8.727K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/78170 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27280985 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
12b7f9ac-6a30-4794-89e0-504aa7345f0e Environmental → Air → Aircraft cruise height EF 3.1 kg 4
6f5fd320-628c-4873-b05a-f6e62911f147 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
38fcdfb2-da34-4638-bffb-46786f451a55 Environmental → Air → Indoor EF 3.1 kg 4
68d420de-4fa3-48fd-98d7-bb5f8843d7f8 Environmental → Air → Long-term EF 3.1 kg 0
ff18cae1-7237-4da6-892a-69714b9e4e4c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
5a5f2b8d-9044-420a-913d-50cff2105585 Environmental → Air → Unknown EF 3.1 kg 4
e7e3e3a2-61c5-45b6-b147-78f6df7b8f8a Environmental → Ground → Agricultural EF 3.1 kg 4
5860bc7f-76ae-4b57-9695-982382cbf7d0 Environmental → Ground → Non-agricultural EF 3.1 kg 4
0003ce00-e892-446f-9e1c-30049cbd4194 Environmental → Ground → Unknown EF 3.1 kg 4
e1745391-d84d-41d6-aa57-63d4b27759f8 Environmental → Water → Long-term EF 3.1 kg 0
f5b80ab7-2349-42d1-bcd1-0339565fd356 Environmental → Water → Ocean EF 3.1 kg 4
962916c3-9cbe-4148-88db-3bccb628b33d Environmental → Water → Surface water EF 3.1 kg 4
d4e58425-7dd6-49e8-938c-10346642f02b Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-8682e076a3903656",
  "prefLabel": [
    {
      "@value": "N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide",
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  "altLabel": [
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      "@value": "1-Acetoacetylamino-2,5-dimethoxy-4-chlorobenzene",
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    },
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      "@value": "1-Acetoacetylamino-4-chloro-2,5-dimethoxy-benzene",
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    },
    {
      "@value": "2,5-Dimethoxy-4-chloro-N-acetoacetyl aniline",
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      }
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    {
      "@value": "2,5-Dimethoxy-4-chloroacetoacetanilide",
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    {
      "@value": "4′-Chloro-2′,5′-dimethoxyacetoacetanilide",
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      "@value": "Acetoaceto-2,5-dimethoxy-4-chloroanilide",
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    },
    {
      "@value": "Acetoacetyl-2,5-dimethoxy-4-chloroanilide",
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      "@value": "Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo-",
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    {
      "@value": "C.I. Azoic Coupling Component 44",
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    },
    {
      "@value": "N-(2,5-Dimethoxy-4-chlorophenyl)-3-oxobutanamide",
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        ],
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      }
    },
    {
      "@value": "N-(2,5-Dimethoxy-4-chlorophenyl)acetoacetamide",
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      }
    },
    {
      "@value": "Naphtanilide LRG",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Naphtazol 4J",
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    },
    {
      "@value": "Naphthol AS 13GH",
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    {
      "@value": "Naphtol AS-LGLL",
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    {
      "@value": "Napthol ASIRG",
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      }
    },
    {
      "@value": "Yellow Base GC",
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  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C12H14ClNO4"
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      "attested_by": {
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    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "MOUVJGIRLPZEES-UHFFFAOYSA-N"
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    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "@value": [
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      "attested_by": {
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      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      "@value": [
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