Consensus flow list

Chlortetracycline

fo-e22166fe69166151

Identity

Type
Neutral molecule
CAS
57-62-5
EC
200-341-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Chlortetracycline

This substance carries 4 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

42

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string CYDMQBQPVICBEU-XRNKAMNCSA-N, DHPRQBPJLMKORJ-XRNKAMNCSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1, InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31), InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O, [H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@@]2(C)O
IUPAC name chemrof:IUPAC_name (4S,4aS,5aS,6S,12aR)-7-chloranyl-4-(dimethylamino)-6-methyl-1,6,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide, (4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide, (4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Molecular formula chemrof:molecular_formula C22H23ClN2O8
SMILES string chemrof:smiles_string CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12, CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12

Known URLs

26

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=57-62-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27644 enrich_references.chebi_id_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9022811 enrich_references.pubchem_identifier_url
drugcentral drugcentral:624 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/624 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1622557 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL404520 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/WCK1KIQ23Q enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0014401 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.583G enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C06571 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D07689 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPK07000004 enrich_references.chebi_xrefs
patent patent:US2482055 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:CTC enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL404520 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/54675777 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/23530364 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24845506 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25131164 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25602656 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7150561 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7390959 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7988792 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q417948 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q76728294 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
df9a512e-87c1-4f9e-8433-466fd093a59a Environmental → Air → Aircraft cruise height EF 3.1 kg 2
27c9bdb6-1da6-4c12-b9c5-69b9117179b8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
2ca727ed-dc19-4207-995a-e72264a7197b Environmental → Air → Indoor EF 3.1 kg 2
5f6cf4de-4f38-4a04-abb5-aaf85fc7303d Environmental → Air → Long-term EF 3.1 kg 0
11e7b855-2bb1-4149-89cd-f8a9b6ad5295 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
f4b0cef4-9bea-4af9-828d-b8f485e6a937 Environmental → Air → Unknown EF 3.1 kg 2
aced40b2-fb84-4c01-a9e3-ce4abd2ef86e Environmental → Ground → Agricultural EF 3.1 kg 2
ccca284f-6ae7-4407-aa43-f2445a42017c Environmental → Ground → Non-agricultural EF 3.1 kg 2
9b73c388-f184-45f0-b9a8-20a38c7d73ff Environmental → Ground → Unknown EF 3.1 kg 2
98fd2a33-7148-4827-8e3f-6f07b836c4ed Environmental → Water → Long-term EF 3.1 kg 0
92bcb7d2-c870-4e42-af79-97878f474a64 Environmental → Water → Ocean EF 3.1 kg 2
64d0de88-f3f1-4013-ad30-ede785fa1e44 Environmental → Water → Surface water EF 3.1 kg 2
5ea0f2ce-3256-46fe-93a5-676fb9264400 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-e22166fe69166151",
  "prefLabel": [
    {
      "@value": "Chlortetracycline",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "legacy name field"
      }
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  ],
  "altLabel": [
    {
      "@value": "(4S,4aS,5aS,6S,12aS)-7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide",
      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide",
      "@language": "en",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aS,5aS,6S,12aS)-",
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      }
    },
    {
      "@value": "2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, [4S-(4α,4aα,5aα,6β,12aα)]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-(Dimethylamino)-7-chloro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,5,6,12a,4a,5a-hexahydronaphthacene-2-carboxamide",
      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "7-Chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-naphthacenecarboxamide",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "7-Chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "7-Chloro-4-dimethylamino-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "7-Chlorotetracycline",
      "@language": "en",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "7-Chlortetracycline",
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          "https://commonchemistry.cas.org/detail?cas_rn=57-62-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "A-Mycin",
      "@language": "en",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=57-62-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acronize",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-62-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acronize PD",
      "@language": "en",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-62-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Aueromycin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Aureocarmyl",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-62-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Aureociclin",
      "@language": "en",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-62-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Aureocina",
      "@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=57-62-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Aureomicina",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-62-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-62-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Aureomycin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-62-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-62-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Aureomykoin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-62-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-62-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Aurofac",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-62-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-62-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Aurofac 10",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-62-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-62-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Biomycin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-62-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-62-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Biomycin a",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-62-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-62-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Centraureo",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-62-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-62-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chloratet 50",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-62-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-62-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chlorocyclinum",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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