1-methylindole

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UUID 6a91fb78-2c0b-4474-8ca6-0d960637a5d8

Flow Object ID fo-a718098442604910

Source EF 3.1

Context Environmental → Water → Surface water

CAS Numbers 52605-52-4

EC Numbers 258-038-0

prefLabel ⓘ

Language	Value	Provenance
`en`	`1-methylindole`

altLabel ⓘ

Language	Value	Provenance
`en`	`1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride`
`en`	`1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride (1:1)`
`en`	`Piperazine, 1-(3-chlorophenyl)-4-(3-chloropropyl)-, hydrochloride (1:1)`
`en`	`Piperazine, 1-(3-chlorophenyl)-4-(3-chloropropyl)-, monohydrochloride`

References

Shared Properties

Predicate	Value
InChIKey	`BLRHMMGNCXNXJL-UHFFFAOYSA-N, JVLRNANYLVRULL-UHFFFAOYSA-N, NAOSQAHTCSSCCS-UHFFFAOYSA-N, NDQKGEFMUGSRNS-UHFFFAOYSA-N`
InChI	`InChI=1S/C13H18Cl2N2.2ClH/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13;;/h1,3-4,11H,2,5-10H2;2*1H, InChI=1S/C13H18Cl2N2.ClH/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13;/h1,3-4,11H,2,5-10H2;1H, InChI=1S/C13H18Cl2N2/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13/h1,3-4,11H,2,5-10H2, InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3`
IUPAC name	1-(3-chloranylpropyl)-4-(3-chlorophenyl)piperazin-4-ium chloride, 1-(3-chloranylpropyl)-4-(3-chlorophenyl)piperazine, 1-(3-chloranylpropyl)-4-(3-chlorophenyl)piperazine;dihydrochloride, 1-(3-chloranylpropyl)-4-(3-chlorophenyl)piperazine;hydrochloride, 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazin-1-ium chloride, 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine, 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine;dihydrochloride, 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine;hydrochloride, 1-methylindole
Molecular formula	`C13H18Cl2N2, C13H19Cl3N2, C13H20Cl4N2, C9H9N`
SMILES	`C1CN(CCN1CCCCl)C2=CC(=CC=C2)Cl, C1CN(CCN1CCCCl)C2=CC(=CC=C2)Cl.Cl, C1CN(CCN1CCCCl)C2=CC(=CC=C2)Cl.Cl.Cl, C1CN(CC[NH+]1C2=CC(=CC=C2)Cl)CCCCl.[Cl-], CN1C=CC2=CC=CC=C21`

Source List References

List	Version	Source Flow UUID	Source Flow Name
EF	3.1	`6a91fb78-2c0b-4474-8ca6-0d960637a5d8`	1-(3-chlorophenyl)-4-(3-chloropropyl)piperazin-1-ium chloride

Concept Associations

Source List	Source Flow	Source Context	Unit	Match Type	Conversion	Provenance
EF 3.1	1-(3-chlorophenyl)-4-(3-chloropropyl)piperazin-1-ium chloride	Emissions/Emissions to water/Emissions to fresh 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=1-(3-chlorophenyl)-4-(3-chloropropyl)piperazin-1-iumchloride\|\|dimension=Environmental > media=Ground > geography=Agricultural; cas=52605-52-4; added Common Chemistry CAS names as altLabel: 1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride, 1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride (1:1), Piperazine, 1-(3-chlorophenyl)-4-(3-chloropropyl)-, hydrochloride (1:1), Piperazine, 1-(3-chlorophenyl)-4-(3-chloropropyl)-, monohydrochloride; object_uuid=fo-a718098442604910
`cas_match_labels`	1	`—`	consensus_match	group_key=1-(3-chlorophenyl)-4-(3-chloropropyl)piperazin-1-iumchloride\|\|dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory']; cas_sources={'52605-52-4': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-a718098442604910: {'52605-52-4': 'exactMatch'}
`prefLabel`	1	`—`	consensus_match	group_key=1-(3-chlorophenyl)-4-(3-chloropropyl)piperazin-1-iumchloride\|\|dimension=Environmental > media=Ground > geography=Agricultural; cas=52605-52-4; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=3.9035; pubchem_entropy=3.3927; current_score=4.3935; pubchem_score=3.5227; score_improvement=0.8708; threshold=0.400; min_margin=0.400; object_uuid=fo-a718098442604910

Context Attributes

Attribute	Value
dimension	Environmental
media	Water
water_body	Surface water

Consensus Changes

Field	Old Value	New Value	Comment
`prefLabel`	`[{'@value': '1-(3-chlorophenyl)-4-(3-chloropropyl)piperazin-1-ium Chloride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}]`	`[{'@value': '1-methylindole', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:52605-52-4', 'name:1-methylindole', 'https://pubchem.ncbi.nlm.nih.gov/compound/11781'], 'prov:wasDerivedFrom': 'pubchem preferred label selection'}}]`	group_key=1-(3-chlorophenyl)-4-(3-chloropropyl)piperazin-1-iumchloride\|\|dimension=Environmental > media=Ground > geography=Agricultural; cas=52605-52-4; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=3.9035; pubchem_entropy=3.3927; current_score=4.3935; pubchem_score=3.5227; score_improvement=0.8708; threshold=0.400; min_margin=0.400; object_uuid=fo-a718098442604910
`altLabel`	`None`	`[{'@value': '1-(3-chlorophenyl)-4-(3-chloropropyl)piperazin-1-ium Chloride', '@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=1-(3-chlorophenyl)-4-(3-chloropropyl)piperazin-1-iumchloride\|\|dimension=Environmental > media=Ground > geography=Agricultural; cas=52605-52-4; added current EF name as altLabel when prefLabel differs; object_uuid=fo-a718098442604910
`altLabel`	`[{'@value': '1-(3-chlorophenyl)-4-(3-chloropropyl)piperazin-1-ium Chloride', '@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-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:52605-52-4', 'https://commonchemistry.cas.org/detail?cas_rn=52605-52-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride (1:1)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:52605-52-4', 'https://commonchemistry.cas.org/detail?cas_rn=52605-52-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Piperazine, 1-(3-chlorophenyl)-4-(3-chloropropyl)-, hydrochloride (1:1)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:52605-52-4', 'https://commonchemistry.cas.org/detail?cas_rn=52605-52-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Piperazine, 1-(3-chlorophenyl)-4-(3-chloropropyl)-, monohydrochloride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:52605-52-4', 'https://commonchemistry.cas.org/detail?cas_rn=52605-52-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}]	group_key=1-(3-chlorophenyl)-4-(3-chloropropyl)piperazin-1-iumchloride\|\|dimension=Environmental > media=Ground > geography=Agricultural; cas=52605-52-4; added Common Chemistry CAS names as altLabel: 1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride, 1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride (1:1), Piperazine, 1-(3-chlorophenyl)-4-(3-chloropropyl)-, hydrochloride (1:1), Piperazine, 1-(3-chlorophenyl)-4-(3-chloropropyl)-, monohydrochloride; object_uuid=fo-a718098442604910
`cas_match_labels`	`None`	`{'52605-52-4': 'exactMatch'}`	group_key=1-(3-chlorophenyl)-4-(3-chloropropyl)piperazin-1-iumchloride\|\|dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory']; cas_sources={'52605-52-4': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-a718098442604910: {'52605-52-4': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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