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(1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl Acetate

UUID 88eb36c1-61d0-406a-a79e-9c5efbcf8400
Flow Object IDfo-19904b787ad32a4f
Source EF 3.1
Context Environmental → Air → Ground level → Urban (>1000 people/square mile)
CAS Numbers 33125-90-5
EC Numbers 806-599-2
prefLabel
Language Value Provenance
en (1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl Acetate
altLabel ⓘ
Language Value Provenance
en 17-(Acetyloxy)-6-chloropregn-4-ene-3,20-dione
en 6-Chloro-17-acetoxyprogesterone
en 6-Chloro-17α-acetoxyprogesterone
en Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-chloro-
en Pregn-4-ene-3,20-dione, 6-chloro-17-hydroxy-, acetate
References
Shared Properties
Predicate Value
InChIKey DCVGANSDLNPXGO-AJHUYUOWSA-N, DCVGANSDLNPXGO-UHFFFAOYSA-N, DCVGANSDLNPXGO-WXLIAARGSA-N, DKEVJDIVXRXIAG-UHFFFAOYSA-N
InChI InChI=1S/C12H25N3/c1-11(5-7-14)9-12(2,3)10-15-8-4-6-13/h11,15H,4-5,7-10,14H2,1-3H3, InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3, InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20+,21-,22+,23+/m1/s1, InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20?,21-,22+,23+/m1/s1
IUPAC name (17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate, (6-chloranyl-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ethanoate, 3-[(6-amino-2,2,4-trimethyl-hexyl)amino]propanenitrile, 3-[(6-amino-2,2,4-trimethyl-hexyl)amino]propionitrile, 3-[(6-amino-2,2,4-trimethylhexyl)amino]propanenitrile, 3-[(6-azanyl-2,2,4-trimethyl-hexyl)amino]propanenitrile, [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate, [(6S,8R,9S,10R,13S,14S,17R)-6-chloranyl-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate, [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate, [(8R,9S,10R,13S,14S,17R)-6-chloranyl-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate, acetic acid (17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ester, acetic acid (17-acetyl-6-chloro-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ester, acetic acid [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester, acetic acid [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester, acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester, acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester
Molecular formula C12H25N3, C23H31ClO4
SMILES CC(=O)C1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)Cl)C)OC(=O)C, CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C, CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C, CC(CCN)CC(C)(C)CNCCC#N

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 88eb36c1-61d0-406a-a79e-9c5efbcf8400 (1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl acetate

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 (1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl acetate Emissions/Emissions to air/Emissions to urban air close to ground kg exactMatch —

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 1 — consensus_match group_key=(1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-ylacetate||dimension=Environmental > media=Air > strata=Unknown; cas=33125-90-5; added Common Chemistry CAS names as altLabel: 17-(Acetyloxy)-6-chloropregn-4-ene-3,20-dione, 6-Chloro-17-acetoxyprogesterone, 6-Chloro-17α-acetoxyprogesterone, Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-chloro-, Pregn-4-ene-3,20-dione, 6-chloro-17-hydroxy-, acetate; object_uuid=fo-19904b787ad32a4f
cas_match_labels 1 — consensus_match group_key=(1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-ylacetate||dimension=Environmental > media=Air > strata=Unknown; group_sources=[]; cas_sources={'33125-90-5': []}; assigned CAS labels from group consensus; object_uuid=fo-19904b787ad32a4f: {'33125-90-5': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
strataGround level
population_densityUrban (>1000 people/square mile)

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '17-(Acetyloxy)-6-chloropregn-4-ene-3,20-dione', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-90-5', 'https://commonchemistry.cas.org/detail?cas_rn=33125-90-5'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '6-Chloro-17-acetoxyprogesterone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-90-5', 'https://commonchemistry.cas.org/detail?cas_rn=33125-90-5'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '6-Chloro-17α-acetoxyprogesterone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-90-5', 'https://commonchemistry.cas.org/detail?cas_rn=33125-90-5'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-chloro-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-90-5', 'https://commonchemistry.cas.org/detail?cas_rn=33125-90-5'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Pregn-4-ene-3,20-dione, 6-chloro-17-hydroxy-, acetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-90-5', 'https://commonchemistry.cas.org/detail?cas_rn=33125-90-5'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=(1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-ylacetate||dimension=Environmental > media=Air > strata=Unknown; cas=33125-90-5; added Common Chemistry CAS names as altLabel: 17-(Acetyloxy)-6-chloropregn-4-ene-3,20-dione, 6-Chloro-17-acetoxyprogesterone, 6-Chloro-17α-acetoxyprogesterone, Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-chloro-, Pregn-4-ene-3,20-dione, 6-chloro-17-hydroxy-, acetate; object_uuid=fo-19904b787ad32a4f
cas_match_labels None {'33125-90-5': 'exactMatch'} group_key=(1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-ylacetate||dimension=Environmental > media=Air > strata=Unknown; group_sources=[]; cas_sources={'33125-90-5': []}; assigned CAS labels from group consensus; object_uuid=fo-19904b787ad32a4f: {'33125-90-5': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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  "name": null,
  "cas_numbers": [
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  "ec_numbers": [
    "806-599-2"
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    "dimension": "Environmental",
    "media": "Air",
    "strata": "Ground level",
    "population_density": "Urban (>1000 people/square mile)"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
    {
      "method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
      "name": "Ecotoxicity, freshwater",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 1160.9
    },
    {
      "method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 1160.9
    }
  ],
  "source": "EF 3.1",
  "identifier": "88eb36c1-61d0-406a-a79e-9c5efbcf8400",
  "input_datasets": [
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      "source_flow_name": "(1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl acetate",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to air",
          "Emissions to urban air close to ground"
        ]
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  "prefLabel": [
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      "@value": "(1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl Acetate",
      "@language": "en",
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        "CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C",
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      "@value": [
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        "InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3",
        "InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20+,21-,22+,23+/m1/s1",
        "InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20?,21-,22+,23+/m1/s1"
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    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "(17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate",
        "(6-chloranyl-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ethanoate",
        "3-[(6-amino-2,2,4-trimethyl-hexyl)amino]propanenitrile",
        "3-[(6-amino-2,2,4-trimethyl-hexyl)amino]propionitrile",
        "3-[(6-amino-2,2,4-trimethylhexyl)amino]propanenitrile",
        "3-[(6-azanyl-2,2,4-trimethyl-hexyl)amino]propanenitrile",
        "[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate",
        "[(6S,8R,9S,10R,13S,14S,17R)-6-chloranyl-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate",
        "[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate",
        "[(8R,9S,10R,13S,14S,17R)-6-chloranyl-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate",
        "acetic acid (17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ester",
        "acetic acid (17-acetyl-6-chloro-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) ester",
        "acetic acid [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester",
        "acetic acid [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester",
        "acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester",
        "acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester"
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