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Voriconazole camphor sulfonate

UUID ceb7a1de-97de-450d-b209-16549c11520f
Flow Object IDfo-95fb6210867000bd
Source EF 3.1
Context Environmental → Air → Ground level → Rural (<1000 people/square mile)
CAS Numbers 188416-34-4
EC Numbers 917-473-2
prefLabel
Language Value Provenance
en Voriconazole camphor sulfonate
altLabel ⓘ
Language Value Provenance
en 4-Pyrimidineethanol, α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1<em>H</em>-1,2,4-triazol-1-ylmethyl)-, (<em>R</em>*,<em>S</em>*)-, mono[(1<em>R</em>)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonate] (salt)
en Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1<em>R</em>)-, compd. with (<em>R</em>*,<em>S</em>*)-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1<em>H</em>-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol (1:1)
en Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1<em>R</em>,4<em>S</em>)-, compd. with <em>rel</em>-(α<em>R</em>,β<em>S</em>)-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1<em>H</em>-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol (1:1)
en (2rs,3sr)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol (1r)-10-camphorsulphonate
References
Shared Properties
Predicate Value
InChIKey AMYMCJHOGKVJHB-CRFUWKMFSA-N
InChI InChI=1S/C16H14F3N5O.C10H16O4S/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,7-10,25H,6H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t10-,16+;7-,10-/m00/s1
IUPAC name (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1,2,4-triazol-1-yl)-2-butanol;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid, (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;[(1R,4S)-2-keto-7,7-dimethyl-norbornan-1-yl]methanesulfonic acid, (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid, (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;[(1R,4S)-7,7-dimethyl-2-oxo-norbornan-1-yl]methanesulfonic acid, (2R,3S)-2-[2,4-bis(fluoranyl)phenyl]-3-(5-fluoranylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;[(1R,4S)-7,7-dimethyl-2-oxidanylidene-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
Molecular formula C26H30F3N5O5S
SMILES CC(C1=NC=NC=C1F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O.CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O)C, C[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O.CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 ceb7a1de-97de-450d-b209-16549c11520f (2rs,3sr)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol (1r)-10-camphorsulphonate

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 (2rs,3sr)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol (1r)-10-camphorsulphonate Emissions/Emissions to air/Emissions to air, unspecified (long-term) 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=(2rs,3sr)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol(1r)-10-camphorsulphonate||dimension=Environmental > media=Water > water_body=Surface water; cas=188416-34-4; added Common Chemistry CAS names as altLabel: 4-Pyrimidineethanol, α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1<em>H</em>-1,2,4-triazol-1-ylmethyl)-, (<em>R</em>*,<em>S</em>*)-, mono[(1<em>R</em>)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonate] (salt), Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1<em>R</em>)-, compd. with (<em>R</em>*,<em>S</em>*)-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1<em>H</em>-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol (1:1), Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1<em>R</em>,4<em>S</em>)-, compd. with <em>rel</em>-(α<em>R</em>,β<em>S</em>)-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1<em>H</em>-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol (1:1); object_uuid=fo-95fb6210867000bd
cas_match_labels 1 — consensus_match group_key=(2rs,3sr)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol(1r)-10-camphorsulphonate||dimension=Environmental > media=Water > water_body=Surface water; group_sources=[]; cas_sources={'188416-34-4': []}; assigned CAS labels from group consensus; object_uuid=fo-95fb6210867000bd: {'188416-34-4': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
strataGround level
population_densityRural (<1000 people/square mile)

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '4-Pyrimidineethanol, α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1<em>H</em>-1,2,4-triazol-1-ylmethyl)-, (<em>R</em>*,<em>S</em>*)-, mono[(1<em>R</em>)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonate] (salt)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:188416-34-4', 'https://commonchemistry.cas.org/detail?cas_rn=188416-34-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1<em>R</em>)-, compd. with (<em>R</em>*,<em>S</em>*)-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1<em>H</em>-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol (1:1)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:188416-34-4', 'https://commonchemistry.cas.org/detail?cas_rn=188416-34-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1<em>R</em>,4<em>S</em>)-, compd. with <em>rel</em>-(α<em>R</em>,β<em>S</em>)-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1<em>H</em>-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol (1:1)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:188416-34-4', 'https://commonchemistry.cas.org/detail?cas_rn=188416-34-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=(2rs,3sr)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol(1r)-10-camphorsulphonate||dimension=Environmental > media=Water > water_body=Surface water; cas=188416-34-4; added Common Chemistry CAS names as altLabel: 4-Pyrimidineethanol, α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1<em>H</em>-1,2,4-triazol-1-ylmethyl)-, (<em>R</em>*,<em>S</em>*)-, mono[(1<em>R</em>)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonate] (salt), Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1<em>R</em>)-, compd. with (<em>R</em>*,<em>S</em>*)-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1<em>H</em>-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol (1:1), Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1<em>R</em>,4<em>S</em>)-, compd. with <em>rel</em>-(α<em>R</em>,β<em>S</em>)-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1<em>H</em>-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol (1:1); object_uuid=fo-95fb6210867000bd
cas_match_labels None {'188416-34-4': 'exactMatch'} group_key=(2rs,3sr)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol(1r)-10-camphorsulphonate||dimension=Environmental > media=Water > water_body=Surface water; group_sources=[]; cas_sources={'188416-34-4': []}; assigned CAS labels from group consensus; object_uuid=fo-95fb6210867000bd: {'188416-34-4': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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