Consensus flow list

Melphalan

fo-2379f5b4f316c79b

Identity

Type
Neutral molecule
CAS
148-82-3
EC
205-726-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
60 across every transformer

Structure

Structure diagram for Melphalan

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

Alternative labels

32

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string SGDBTWWWUNNDEQ-LBPRGKRZSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
IUPAC name chemrof:IUPAC_name 3-(p-(Bis(2-chloroethyl)amino)phenyl)-L-alanine
Molecular formula chemrof:molecular_formula C13H18Cl2N2O2
Molecular mass chemrof:molecular_mass 305.205
Monoisotopic mass chemrof:monoisotopic_mass 304.07453, 304.074533
SMILES string chemrof:smiles_string NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O

Known URLs

42

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=148-82-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28876 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.005.207 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6020804 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB01042 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB01042 enrich_references.pubchem_identifier_url
drugcentral drugcentral:1678 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/1678 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=757098 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL852 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Q41OR9510P enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0015176 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.962I enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/D00369 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C07122 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00369 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=43284 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C633 enrich_references.pubchem_identifier_url
patent patent:US108552 enrich_references.chebi_xrefs
patent patent:US275057 enrich_references.chebi_xrefs
patent patent:US3032584 enrich_references.chebi_xrefs
patent patent:US3032585 enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL852 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/460612 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2811 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=027538 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/10820424 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/10937717 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11680815 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11914777 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18481314 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/445303 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7494795 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7605343 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8552138 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8951232 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9218926 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9250538 enrich_references.chebi_xrefs
reaxys reaxys:2816456 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/6718 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q2298283 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Melphalan enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
041fd22d-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fe0acd60-3ddc-11dd-a028-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
100a8b0e-cacf-444a-b537-3e2477b348f0 Environmental → Air → Indoor EF 3.1 kg 2
fe0acd60-3ddc-11dd-a027-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a029-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fe0acd60-3ddc-11dd-a026-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-a024-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-a02d-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-a025-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-a02b-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a02e-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
fe0acd60-3ddc-11dd-a02a-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
fe0acd60-3ddc-11dd-a02c-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (60 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-2379f5b4f316c79b",
  "prefLabel": [
    {
      "@value": "Melphalan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:148-82-3",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "3-(p-(Bis(2-chloroethyl)amino)phenyl)-L-alanine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-p-(Di(2-chloroethyl)amino)-phenyl-L-alanine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3025CB",
      "@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=148-82-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-(Bis(2-chloroethyl)amino)-L-phenylalanine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-[bis(2-chloroethyl)amino]-L-phenylalanine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "67: PN: WO2010011890 PAGE: 37 claimed protein",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Alanine nitrogen mustard",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Alanine, 3-[p-[bis(2-chloroethyl)amino]phenyl]-, L-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=148-82-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Alkeran",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=148-82-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "L-3-(p-(Bis(2-chloroethyl)amino)phenyl)alanine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_28876"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "L-PAM",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_28876"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "L-Phenylalanine mustard",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_28876"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "L-Phenylalanine mustard hydrochloride",
      "@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=148-82-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "L-Phenylalanine, 4-[bis(2-chloroethyl)amino]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:148-82-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=148-82-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "L-Sarcolysin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:148-82-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=148-82-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "L-Sarcolysine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_28876"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "L-Sarkolysin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:148-82-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=148-82-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Levofalan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:148-82-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=148-82-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Levofolan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:148-82-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=148-82-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Levopholan",
      "@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=148-82-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Melfalan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:148-82-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=148-82-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "melfalano",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_28876"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "melphalanum",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_28876"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "MeSH ID: D008558",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:148-82-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=148-82-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "p-Bis(beta-chloroethyl)aminophenylalanine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_28876"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "p-Di-(2-chloroethyl)amino-L-phenylalanine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_28876"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "p-L-Sarcolysin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_28876"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "p-N,N-bis(2-chloroethyl)amino-L-phenylalanine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_28876"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "p-N-Bis(2-chloroethyl)amino-L-phenylalanine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_28876"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Phenylalanine Mustard",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "Phenylalanine nitrogen mustard",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_28876"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Sarcoclorin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:148-82-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=148-82-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C13H18Cl2N2O2"
      ],
      "attested_by": {
        "C13H18Cl2N2O2": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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