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3-fluorobenzonitrile

UUID 0f36f3b7-d6de-4646-b32e-0fca6ccc4494
Flow Object IDfo-1f96e593b3f85e57
Source EF 3.1
Context Environmental → Water → Ocean
CAS Numbers 17636-10-1
EC Numbers 241-620-3
prefLabel ⓘ
Language Value Provenance
en 3-fluorobenzonitrile
altLabel ⓘ
Language Value Provenance
en 1-Propanesulfonic acid, 3-mercapto-, monosodium salt
en 1-Propanesulfonic acid, 3-mercapto-, sodium salt
en 1-Propanesulfonic acid, 3-mercapto-, sodium salt (1:1)
en 3-Mercapto-1-propanesulfonic acid monosodium salt
en 3-Mercapto-propylsulfonate sodium salt
en 3-Mercaptopropanesulfonic acid, sodium salt
en Asta 7100
en MPS
en Sodium 3-mercapto-1-propanesulfonate
en Sodium 3-mercaptopropanesulfonate
en Sodium 3-mercaptopropylsulfonate
en Sodium γ-mercaptopropanesulfonate
References
Shared Properties
Predicate Value
InChIKey FRTIVUOKBXDGPD-UHFFFAOYSA-M, FTCLAXOKVVLHEG-UHFFFAOYSA-N, HECRUKBEHGGNIR-UHFFFAOYSA-N, JZTPKAROPNTQQV-UHFFFAOYSA-N
InChI InChI=1S/C18H14OS/c19-18(17-11-6-12-20-17)16-10-5-4-9-15(16)13-14-7-2-1-3-8-14/h1-12H,13H2, InChI=1S/C3H8O3S2.Na/c4-8(5,6)3-1-2-7;/h7H,1-3H2,(H,4,5,6);, InChI=1S/C3H8O3S2.Na/c4-8(5,6)3-1-2-7;/h7H,1-3H2,(H,4,5,6);/q;+1/p-1, InChI=1S/C7H4FN/c8-7-3-1-2-6(4-7)5-9/h1-4H
IUPAC name (2-benzylphenyl)-(2-thienyl)methanone, (2-benzylphenyl)-thiophen-2-ylmethanone, 3-fluoranylbenzenecarbonitrile, 3-fluorobenzonitrile, [2-(phenylmethyl)phenyl]-thiophen-2-yl-methanone, [2-(phenylmethyl)phenyl]-thiophen-2-ylmethanone, sodium 3-mercapto-1-propanesulfonate, sodium 3-mercaptopropane-1-sulfonate, sodium 3-sulfanylpropane-1-sulfonate
Molecular formula C18H14OS, C3H7NaO3S2, C3H8NaO3S2, C7H4FN
SMILES C(CS)CS(=O)(=O)O.[Na], C(CS)CS(=O)(=O)[O-].[Na+], C1=CC(=CC(=C1)F)C#N, C1=CC=C(C=C1)CC2=CC=CC=C2C(=O)C3=CC=CS3

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 0f36f3b7-d6de-4646-b32e-0fca6ccc4494 sodium 3-sulfanylpropane-1-sulfonate

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 sodium 3-sulfanylpropane-1-sulfonate Emissions/Emissions to water/Emissions to sea water kg exactMatch —

Consolidated Field Provenance

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

Field Change Count Latest Time Transformers Latest Comment
altLabel 2 — consensus_match group_key=sodium3-sulfanylpropane-1-sulfonate||dimension=Environmental > media=Water > water_body=Surface water; cas=17636-10-1; added Common Chemistry CAS names as altLabel: 1-Propanesulfonic acid, 3-mercapto-, monosodium salt, 1-Propanesulfonic acid, 3-mercapto-, sodium salt, 1-Propanesulfonic acid, 3-mercapto-, sodium salt (1:1), 3-Mercapto-1-propanesulfonic acid monosodium salt, 3-Mercapto-propylsulfonate sodium salt, 3-Mercaptopropanesulfonic acid, sodium salt, Asta 7100, MPS, Sodium 3-mercapto-1-propanesulfonate, Sodium 3-mercaptopropanesulfonate, Sodium 3-mercaptopropylsulfonate, Sodium γ-mercaptopropanesulfonate; object_uuid=fo-1f96e593b3f85e57
cas_match_labels 1 — consensus_match group_key=sodium3-sulfanylpropane-1-sulfonate||dimension=Environmental > media=Water > water_body=Surface water; group_sources=['ec_inventory', 'pubchem']; cas_sources={'17636-10-1': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-1f96e593b3f85e57: {'17636-10-1': 'exactMatch'}
prefLabel 1 — consensus_match group_key=sodium3-sulfanylpropane-1-sulfonate||dimension=Environmental > media=Water > water_body=Surface water; cas=17636-10-1; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=3.9210; pubchem_entropy=3.4714; current_score=4.2410; pubchem_score=3.6614; score_improvement=0.5796; threshold=0.400; min_margin=0.400; object_uuid=fo-1f96e593b3f85e57

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyOcean

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': 'Sodium 3-sulfanylpropane-1-sulfonate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': '3-fluorobenzonitrile', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:17636-10-1', 'name:3-fluorobenzonitrile', 'https://pubchem.ncbi.nlm.nih.gov/compound/67880'], 'prov:wasDerivedFrom': 'pubchem preferred label selection'}}] group_key=sodium3-sulfanylpropane-1-sulfonate||dimension=Environmental > media=Water > water_body=Surface water; cas=17636-10-1; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=3.9210; pubchem_entropy=3.4714; current_score=4.2410; pubchem_score=3.6614; score_improvement=0.5796; threshold=0.400; min_margin=0.400; object_uuid=fo-1f96e593b3f85e57
altLabel None [{'@value': 'Sodium 3-sulfanylpropane-1-sulfonate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] group_key=sodium3-sulfanylpropane-1-sulfonate||dimension=Environmental > media=Water > water_body=Surface water; cas=17636-10-1; added current EF name as altLabel when prefLabel differs; object_uuid=fo-1f96e593b3f85e57
altLabel [{'@value': 'Sodium 3-sulfanylpropane-1-sulfonate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] [{'@value': '1-Propanesulfonic acid, 3-mercapto-, monosodium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:17636-10-1', 'https://commonchemistry.cas.org/detail?cas_rn=17636-10-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1-Propanesulfonic acid, 3-mercapto-, sodium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:17636-10-1', 'https://commonchemistry.cas.org/detail?cas_rn=17636-10-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1-Propanesulfonic acid, 3-mercapto-, sodium salt (1:1)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:17636-10-1', 'https://commonchemistry.cas.org/detail?cas_rn=17636-10-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3-Mercapto-1-propanesulfonic acid monosodium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:17636-10-1', 'https://commonchemistry.cas.org/detail?cas_rn=17636-10-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3-Mercapto-propylsulfonate sodium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:17636-10-1', 'https://commonchemistry.cas.org/detail?cas_rn=17636-10-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3-Mercaptopropanesulfonic acid, sodium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:17636-10-1', 'https://commonchemistry.cas.org/detail?cas_rn=17636-10-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Asta 7100', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:17636-10-1', 'https://commonchemistry.cas.org/detail?cas_rn=17636-10-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'MPS', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:17636-10-1', 'https://commonchemistry.cas.org/detail?cas_rn=17636-10-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Sodium 3-mercapto-1-propanesulfonate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:17636-10-1', 'https://commonchemistry.cas.org/detail?cas_rn=17636-10-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Sodium 3-mercaptopropanesulfonate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:17636-10-1', 'https://commonchemistry.cas.org/detail?cas_rn=17636-10-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Sodium 3-mercaptopropylsulfonate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:17636-10-1', 'https://commonchemistry.cas.org/detail?cas_rn=17636-10-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Sodium γ-mercaptopropanesulfonate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:17636-10-1', 'https://commonchemistry.cas.org/detail?cas_rn=17636-10-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=sodium3-sulfanylpropane-1-sulfonate||dimension=Environmental > media=Water > water_body=Surface water; cas=17636-10-1; added Common Chemistry CAS names as altLabel: 1-Propanesulfonic acid, 3-mercapto-, monosodium salt, 1-Propanesulfonic acid, 3-mercapto-, sodium salt, 1-Propanesulfonic acid, 3-mercapto-, sodium salt (1:1), 3-Mercapto-1-propanesulfonic acid monosodium salt, 3-Mercapto-propylsulfonate sodium salt, 3-Mercaptopropanesulfonic acid, sodium salt, Asta 7100, MPS, Sodium 3-mercapto-1-propanesulfonate, Sodium 3-mercaptopropanesulfonate, Sodium 3-mercaptopropylsulfonate, Sodium γ-mercaptopropanesulfonate; object_uuid=fo-1f96e593b3f85e57
cas_match_labels None {'17636-10-1': 'exactMatch'} group_key=sodium3-sulfanylpropane-1-sulfonate||dimension=Environmental > media=Water > water_body=Surface water; group_sources=['ec_inventory', 'pubchem']; cas_sources={'17636-10-1': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-1f96e593b3f85e57: {'17636-10-1': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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  "unit": "kg",
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      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 1.8256e-11
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