Consensus flow list

Nicotine sulfate

fo-e6a4cf458af75b8d

Identity

Type
Molecular complex
CAS
65-30-5
EC
200-606-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Nicotine sulfate

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

5

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string IECQULMJVNSKDB-RCWTXCDDSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/2C10H14N2.H2O4S/c2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-5(2,3)4/h2*2,4,6,8,10H,3,5,7H2,1H3;(H2,1,2,3,4), InChI=1S/2C10H14N2.H2O4S/c2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-5(2,3)4/h2*2,4,6,8,10H,3,5,7H2,1H3;(H2,1,2,3,4)/t2*10-;/m00./s1
Isomeric SMILES string chemrof:isomeric_smiles_string CN1CCC[C@H]1c1cccnc1.CN1CCC[C@H]1c1cccnc1.O=S(=O)(O)O
IUPAC name chemrof:IUPAC_name bis(3-[(2S)-1-methyl-2-pyrrolidinyl]pyridine);sulfuric acid, bis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine);sulfuric acid
Molecular formula chemrof:molecular_formula 2C10H14N2.H2O4S, C20H30N4O4S
Molecular mass chemrof:molecular_mass 422.551
Monoisotopic mass chemrof:monoisotopic_mass 422.198776, 422.19878
SMILES string chemrof:smiles_string CN1CCCC1c1cccnc1.CN1CCCC1c1cccnc1.O=S(=O)(O)O

Known URLs

10

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=65-30-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:232650 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.551 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0520 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8021725 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3182465 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/UX4GTH155W enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/2735101 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1658 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3445 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
33a7c29c-1902-4a8c-981e-05b6788aa4aa Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e957340e-5df6-4d4e-ab10-5d91367284b1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
2fba360a-fba8-4b20-a261-27086fc2cafd Environmental → Air → Indoor EF 3.1 kg 2
55cfa0ac-a0de-4ee9-b233-be69c4b305c3 Environmental → Air → Long-term EF 3.1 kg 0
0428d751-79e3-453e-84fe-e11efed3bef7 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
cc244785-ab10-4d70-8f85-d000408baf5a Environmental → Air → Unknown EF 3.1 kg 2
8926a402-fc30-4adf-bafc-71b2bd0f3de1 Environmental → Ground → Agricultural EF 3.1 kg 2
13df2df3-7a2f-4c97-9bbf-b3bb24c11e2b Environmental → Ground → Non-agricultural EF 3.1 kg 2
17982cb7-a737-4084-bf80-b23bf7ce353d Environmental → Ground → Unknown EF 3.1 kg 2
d10852d9-a770-440d-a79f-b0da145af0e7 Environmental → Water → Long-term EF 3.1 kg 0
aef1c4ee-5b70-4a27-820c-fbed5693c6dd Environmental → Water → Ocean EF 3.1 kg 2
b2b55242-2410-4c85-8d90-c7ab8c68bb72 Environmental → Water → Surface water EF 3.1 kg 2
77376590-dd40-4faa-b274-119dabc996fa Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
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