Consensus flow list

3-[(1s)-1-(methylamino)ethyl]phenol

fo-10756570ed13b5df

Identity

Type
Neutral molecule
CAS
894079-42-6
EC
805-518-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3-[(1s)-1-(methylamino)ethyl]phenol

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

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string AEOMELCUDZBIFY-ZETCQYMHSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H13NO/c1-7(10-2)8-4-3-5-9(11)6-8/h3-7,10-11H,1-2H3/t7-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CN[C@@H](C)c1cccc(O)c1
IUPAC name chemrof:IUPAC_name 3-[(1s)-1-(methylamino)ethyl]phenol
Molecular formula chemrof:molecular_formula C9H13NO
Molecular mass chemrof:molecular_mass 151.209
Monoisotopic mass chemrof:monoisotopic_mass 151.099714
SMILES string chemrof:smiles_string CNC(C)c1cccc(O)c1

Known URLs

6

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=894079-42-6 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.232.333 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90467567 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.042.912E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11495842 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82294568 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
694d364d-9cba-4d90-9cce-ad5594626eba Environmental → Air → Aircraft cruise height EF 3.1 kg 2
0e94554c-fac1-46e0-8a77-dce67279cd74 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
2d62786d-9642-424a-8fca-eb17533f2469 Environmental → Air → Indoor EF 3.1 kg 2
faee2152-c9c7-4bd0-a2b7-260a0f9ecf25 Environmental → Air → Long-term EF 3.1 kg 0
535be977-ce49-4980-9993-3839202706e6 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
5fcf16d7-09dc-4bed-8d66-41dc2bb37ac7 Environmental → Air → Unknown EF 3.1 kg 2
02d3f3d6-6e30-4e3f-bca2-9ee2063e4071 Environmental → Ground → Agricultural EF 3.1 kg 2
2b9866cb-3a52-47c1-b0e1-99fc83e2b2eb Environmental → Ground → Non-agricultural EF 3.1 kg 2
d019aaa6-4d0f-45eb-8ca8-87fe940c5fce Environmental → Ground → Unknown EF 3.1 kg 2
f96a9564-ad55-468c-a042-fa62b2f85f9e Environmental → Water → Long-term EF 3.1 kg 0
2b6f8bfa-9817-417a-91b0-b75eb4bc0c26 Environmental → Water → Ocean EF 3.1 kg 2
46dfff4e-2d31-4c7e-aa57-e839a6ebc26f Environmental → Water → Surface water EF 3.1 kg 2
f2ed0f0a-6d7a-48ff-88da-e664d821016b Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-10756570ed13b5df",
  "prefLabel": [
    {
      "@value": "3-[(1s)-1-(methylamino)ethyl]phenol",
      "@language": "en",
      "@lang": "en",
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(S)-3-(1-(Methylamino)ethyl)phenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenol, 3-[(1S)-1-(methylamino)ethyl]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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  "properties": {
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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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      },
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    },
    "https://w3id.org/chemrof/isomeric_smiles_string": {
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}

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