1-[bis(2-hydroxyethyl)amino]propan-2-ol

1-[Bis(2-hydroxyethyl)amino]-2-propanol
1-[N,N-Bis(2-hydroxyethyl)amino]-2-propanol
2,2′-((2-Hydroxypropyl)azanediyl)diethanol
2-Propanol, 1-[bis(2-hydroxyethyl)amino]-
Diethanol monoisopropanolamine
Diethanolisopropanolamine
Dihydroxyethyl-monoisopropanolamine
Ethanol, 2,2′-[(2-hydroxypropyl)imino]bis-
N,N-Bis(2-hydroxyethyl)-2-propanolamine
N-(2-Hydroxypropyl)diethanolamine

Property	Value
InChI2D key string chemrof:inchi2d_key_string	ZFECCYLNALETDE-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C7H17NO3/c1-7(11)6-8(2-4-9)3-5-10/h7,9-11H,2-6H2,1H3
IUPAC name chemrof:IUPAC_name	1-[bis(2-hydroxyethyl)amino]propan-2-ol
Molecular formula chemrof:molecular_formula	C7H17NO3
Molecular mass chemrof:molecular_mass	163.217
Monoisotopic mass chemrof:monoisotopic_mass	163.120843
SMILES string chemrof:smiles_string	CC(O)CN(CCO)CCO

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=6712-98-7	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.027.059	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID80863933	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=30493	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J115.912G	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/97712	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q82854479	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
a1be3013-934f-4844-b536-88e4f9dc411d	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
38a373e6-75e7-46c6-b95d-6a5dd1fd4b55	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
c1a42059-155d-4e6d-a981-bcd43db3adf6	Environmental → Air → Indoor	EF 3.1	kg	4
17b392b7-5fe8-4d1d-b90b-0edb7d8bb861	Environmental → Air → Long-term	EF 3.1	kg	0
e269ea6a-ecb0-40a8-b9cf-7496221632d3	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
3a965bca-a39d-466e-80ce-4e5acf223be4	Environmental → Air → Unknown	EF 3.1	kg	4
139d05f7-0521-485f-96af-ea9d3824fca3	Environmental → Ground → Agricultural	EF 3.1	kg	4
81731f77-50dd-4b6e-b72a-998b712ac4ca	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
a9dd0d9f-1acd-47a2-85b6-b234f2a16134	Environmental → Ground → Unknown	EF 3.1	kg	4
8451c468-a4a1-45ce-b034-729a81b7c5a0	Environmental → Water → Long-term	EF 3.1	kg	0
51ec289e-29fd-450e-b39c-eeb38f0f1547	Environmental → Water → Ocean	EF 3.1	kg	4
c6dc1b2d-6a2b-434f-a534-9d853e604450	Environmental → Water → Surface water	EF 3.1	kg	4
6fab45fe-631e-4d7b-9790-cc56785a9128	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-80bb4856eec29859",
  "prefLabel": [
    {
      "@value": "1-[bis(2-hydroxyethyl)amino]propan-2-ol",
      "@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": "1-[Bis(2-hydroxyethyl)amino]-2-propanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:6712-98-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=6712-98-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-[N,N-Bis(2-hydroxyethyl)amino]-2-propanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:6712-98-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=6712-98-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2′-((2-Hydroxypropyl)azanediyl)diethanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:6712-98-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=6712-98-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Propanol, 1-[bis(2-hydroxyethyl)amino]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:6712-98-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=6712-98-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Diethanol monoisopropanolamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:6712-98-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=6712-98-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Diethanolisopropanolamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:6712-98-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=6712-98-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dihydroxyethyl-monoisopropanolamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:6712-98-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=6712-98-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethanol, 2,2′-[(2-hydroxypropyl)imino]bis-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:6712-98-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=6712-98-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N,N-Bis(2-hydroxyethyl)-2-propanolamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:6712-98-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=6712-98-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-(2-Hydroxypropyl)diethanolamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:6712-98-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=6712-98-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H17NO3"
      ],
      "attested_by": {
        "C7H17NO3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:97712"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(O)CN(CCO)CCO"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "ZFECCYLNALETDE-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "ZFECCYLNALETDE-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:97712"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(O)CN(CCO)CCO"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(O)CN(CCO)CCO"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-[bis(2-hydroxyethyl)amino]propan-2-ol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(O)CN(CCO)CCO"
          ]
        }
      ],
      "attested_by": {
        "CC(O)CN(CCO)CCO": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H17NO3/c1-7(11)6-8(2-4-9)3-5-10/h7,9-11H,2-6H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-[bis(2-hydroxyethyl)amino]propan-2-ol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(O)CN(CCO)CCO"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H17NO3/c1-7(11)6-8(2-4-9)3-5-10/h7,9-11H,2-6H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1-[bis(2-hydroxyethyl)amino]propan-2-ol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1-[bis(2-hydroxyethyl)amino]propan-2-ol"
        ]
      },
      "attested_by": {
        "1-[bis(2-hydroxyethyl)amino]propan-2-ol": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        163.217
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(CN(CCO)CCO)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(O)CN(CCO)CCO"
          ]
        }
      ],
      "attested_by": {
        "163.217": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "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": [
        163.120843
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(CN(CCO)CCO)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(O)CN(CCO)CCO"
          ]
        }
      ],
      "attested_by": {
        "163.120843": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J115.912G",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:97712;CAS:6712-98-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[6712-98-7]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.027.059",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:97712;CAS:6712-98-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[6712-98-7]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=6712-98-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "6712-98-7"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID80863933",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:97712;CAS:6712-98-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[6712-98-7]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=30493",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:97712;CAS:6712-98-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[6712-98-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/97712",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:97712;CAS:6712-98-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[6712-98-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82854479",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:97712;CAS:6712-98-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[6712-98-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "139d05f7-0521-485f-96af-ea9d3824fca3",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "6712-98-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=6712-98-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=6712-98-7"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "229-764-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=229-764-5"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

1-[bis(2-hydroxyethyl)amino]propan-2-ol

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard