Consensus flow list

Identity

Type
Neutral molecule
CAS
42872-30-0
EC
255-982-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-(3-benzoylphenyl)propanenitrile

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string RGYOCHMZSLUCNP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H13NO/c1-12(11-17)14-8-5-9-15(10-14)16(18)13-6-3-2-4-7-13/h2-10,12H,1H3
IUPAC name chemrof:IUPAC_name 2-(3-benzoylphenyl)propanenitrile
Molecular formula chemrof:molecular_formula C16H13NO
Molecular mass chemrof:molecular_mass 235.286
Monoisotopic mass chemrof:monoisotopic_mass 235.099714
SMILES string chemrof:smiles_string CC(C#N)c1cccc(C(=O)c2ccccc2)c1

Known URLs

7

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=42872-30-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.050.875 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20962752 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/T1XT2245YV enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J236.503K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/39325 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27289555 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
fb12b7bc-e08f-40f8-996a-61ea759b993e Environmental → Air → Aircraft cruise height EF 3.1 kg 2
775d4538-5d9c-4948-aea1-3bed08a004f9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
64f923a9-2ce6-4ea9-9312-4da27b2a6549 Environmental → Air → Indoor EF 3.1 kg 2
0e71405b-ff48-4613-a437-6f8e32b3d25b Environmental → Air → Long-term EF 3.1 kg 0
e9ffa24b-f0df-4999-b8ac-ffb540a3a911 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
3c199a67-3e74-4eb1-90a0-62e460b636f8 Environmental → Air → Unknown EF 3.1 kg 2
5371d6a9-4d52-4e32-8e93-1774cb4c24d6 Environmental → Ground → Agricultural EF 3.1 kg 2
3780ef8b-d764-4553-b263-76345efb7175 Environmental → Ground → Non-agricultural EF 3.1 kg 2
91c594c1-c934-4633-be4e-a2abdb1122a3 Environmental → Ground → Unknown EF 3.1 kg 2
2b83aca4-88b0-4324-bee6-e4b7e5d36213 Environmental → Water → Long-term EF 3.1 kg 0
4cf77ec5-b906-4a96-9ada-9685f1b980bf Environmental → Water → Ocean EF 3.1 kg 2
24009d5f-d6bd-4330-8200-015644e6792f Environmental → Water → Surface water EF 3.1 kg 2
f4b15632-8e28-4790-90b6-e17b9abfc7ac Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-3e335e658a23f5ac",
  "prefLabel": [
    {
      "@value": "2-(3-benzoylphenyl)propanenitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-(3-Benzoylphenyl)propionitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=42872-30-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-(m-Benzoylphenyl)propionitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:42872-30-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=42872-30-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Benzoyl-α-methylbenzeneacetonitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=42872-30-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzeneacetonitrile, 3-benzoyl-α-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=42872-30-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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        "C16H13NO"
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      },
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      "rdfs:label": "InChIKey",
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    },
    "https://w3id.org/chemrof/smiles_string": {
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        {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
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      ],
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          ]
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      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
        235.286
      ],
      "provenance": [
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          ]
        },
        {
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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": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
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      ],
      "provenance": [
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          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
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      ],
      "attested_by": {
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        ]
      },
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    }
  },
  "references": [
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  "created_from": {
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  "@type": [
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}

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