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Cyclochlorotine

Flow Object IDfo-22fb5f62b5cecaf4
TypeConsensus
prefLabel
Label Language
Cyclochlorotine en
CAS Numbers12663-46-6
Changes Applied13

Properties

Predicate Value
Formal charge 0
InChIKey BVRQNGBSIAKFAI-LDZHDPLISA-N
InChI InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-22(36)16(10-32)27-15(12-6-4-3-5-7-12)8-18(34)28-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)29-14/h3-7,13-17,19-20,27,32-33H,2,8-11H2,1H3,(H,28,34)(H,29,37)(H,30,35,36)/t13?,14-,15+,16-,17-,19?,20-/m0/s1
IUPAC name (3S,7R,9S,13S,16R)-17,18-bis(chloranyl)-13-ethyl-3,9-bis(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,10,12,15-pentone, (3S,7R,9S,13S,16R)-17,18-dichloro-13-ethyl-3,9-bis(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,10,12,15-pentone, (3S,7R,9S,13S,16R)-17,18-dichloro-13-ethyl-3,9-dimethylol-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,10,12,15-pentone
Molecular formula C24H31Cl2N5O7
Molecular mass 572.446
Monoisotopic mass 571.16005
SMILES CCC1C(=O)NC(=O)C(NC(CC(=O)NC(C(=O)N2CC(C(C2C(=O)N1)Cl)Cl)CO)C3=CC=CC=C3)CO, CC[C@H]1C(=O)NC(=O)[C@@H](N[C@H](CC(=O)N[C@H](C(=O)N2CC(C([C@H]2C(=O)N1)Cl)Cl)CO)C3=CC=CC=C3)CO, [H][C@]12C(=O)N[C@@H](CC)C(=O)NC(=O)[C@H](CO)N[C@@H](c3ccccc3)CC(=O)N[C@@H](CO)C(=O)N1CC(Cl)C2Cl

References

Linked Elementary Flows

UUID Source Unit Context LCIA Factors Consensus Changes
2906627c… EF 3.1 kg Environmental → Air → Aircraft cruise height 2 1
fe0acd60… EF 3.1 kg Environmental → Air → Ground level → Rural (<1000 people/square mile) 0 1
fe0acd60… EF 3.1 kg Environmental → Air → Ground level → Urban (>1000 people/square mile) 2 1
fe0acd60… EF 3.1 kg Environmental → Air → High stack, >150 meters 2 1
08a91e70… EF 3.1 kg Environmental → Air → Unknown 2 1
c155ddd3… EF 3.1 kg Environmental → Air → Unknown 2 1
08a91e70… EF 3.1 kg Environmental → Ground → Agricultural 2 1
08a91e70… EF 3.1 kg Environmental → Ground → Unknown 2 1
08a91e70… EF 3.1 kg Environmental → Water → Ocean 2 1
fe0acd60… EF 3.1 kg Environmental → Water → Surface water 2 1
fe0acd60… EF 3.1 kg Environmental → Water → Unknown 2 1
▶

Changes Applied
Elementary Flow Field Old Value New Value Comment
08a91e70… cas_match_labels — {"12663-46-6":"exactMatch"} group_key=cyclochlorotine||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['chebi', 'pubchem']; cas_sources={'12663-46-6': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-22fb5f62b5cecaf4: {'12663-46-6': 'exactMatch'}
08a91e70… cas_match_labels — {"12663-46-6":"exactMatch"} group_key=cyclochlorotine||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['chebi', 'pubchem']; cas_sources={'12663-46-6': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-22fb5f62b5cecaf4: {'12663-46-6': 'exactMatch'}
08a91e70… cas_match_labels — {"12663-46-6":"exactMatch"} group_key=cyclochlorotine||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['chebi', 'pubchem']; cas_sources={'12663-46-6': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-22fb5f62b5cecaf4: {'12663-46-6': 'exactMatch'}
08a91e70… cas_match_labels — {"12663-46-6":"exactMatch"} group_key=cyclochlorotine||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['chebi', 'pubchem']; cas_sources={'12663-46-6': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-22fb5f62b5cecaf4: {'12663-46-6': 'exactMatch'}
2906627c… cas_match_labels — {"12663-46-6":"exactMatch"} group_key=cyclochlorotine||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['chebi', 'pubchem']; cas_sources={'12663-46-6': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-22fb5f62b5cecaf4: {'12663-46-6': 'exactMatch'}
c155ddd3… cas_match_labels — {"12663-46-6":"exactMatch"} group_key=cyclochlorotine||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['chebi', 'pubchem']; cas_sources={'12663-46-6': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-22fb5f62b5cecaf4: {'12663-46-6': 'exactMatch'}
fe0acd60… cas_match_labels — {"12663-46-6":"exactMatch"} group_key=cyclochlorotine||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['chebi', 'pubchem']; cas_sources={'12663-46-6': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-22fb5f62b5cecaf4: {'12663-46-6': 'exactMatch'}
fe0acd60… cas_match_labels — {"12663-46-6":"exactMatch"} group_key=cyclochlorotine||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['chebi', 'pubchem']; cas_sources={'12663-46-6': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-22fb5f62b5cecaf4: {'12663-46-6': 'exactMatch'}
fe0acd60… cas_match_labels — {"12663-46-6":"exactMatch"} group_key=cyclochlorotine||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['chebi', 'pubchem']; cas_sources={'12663-46-6': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-22fb5f62b5cecaf4: {'12663-46-6': 'exactMatch'}
fe0acd60… cas_match_labels — {"12663-46-6":"exactMatch"} group_key=cyclochlorotine||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['chebi', 'pubchem']; cas_sources={'12663-46-6': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-22fb5f62b5cecaf4: {'12663-46-6': 'exactMatch'}
fe0acd60… cas_match_labels — {"12663-46-6":"exactMatch"} group_key=cyclochlorotine||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['chebi', 'pubchem']; cas_sources={'12663-46-6': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-22fb5f62b5cecaf4: {'12663-46-6': 'exactMatch'}
fe0acd60… cas_match_labels — {"12663-46-6":"exactMatch"} group_key=cyclochlorotine||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['chebi', 'pubchem']; cas_sources={'12663-46-6': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-22fb5f62b5cecaf4: {'12663-46-6': 'exactMatch'}
fe0acd60… cas_match_labels — {"12663-46-6":"exactMatch"} group_key=cyclochlorotine||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['chebi', 'pubchem']; cas_sources={'12663-46-6': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-22fb5f62b5cecaf4: {'12663-46-6': 'exactMatch'}

Flow Object JSON

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        "(3S,7R,9S,13S,16R)-17,18-dichloro-13-ethyl-3,9-dimethylol-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,10,12,15-pentone"
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