Consensus flow list

Disodium (z)-4-(9-octadecenylamino)-4-oxo-2(or 3)-sulphonatobutyrate

fo-3246a5fb575aea37

Identity

Type
Chemical salt
CAS
58353-68-7
EC
261-222-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Disodium (z)-4-(9-octadecenylamino)-4-oxo-2(or 3)-sulphonatobutyrate

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

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PLHAFYWVSVUQCQ-XXAVUKJNSA-L
InChI2D string chemrof:inchi2d_string InChI=1S/C22H41NO6S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29;;/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29);;/q;2*+1/p-2/b10-9-;;
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCCCCC/C=C\CCCCCCCCNC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
IUPAC name chemrof:IUPAC_name Butanoic acid, 4-(9-octadecenylamino)-4-oxosulfo-, disodium salt, (Z)-
Molecular formula chemrof:molecular_formula C22H39NNa2O6S
Molecular mass chemrof:molecular_mass 491.602
Monoisotopic mass chemrof:monoisotopic_mass 491.229348
SMILES string chemrof:smiles_string CCCCCCCCC=CCCCCCCCCNC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Known URLs

7

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=58353-68-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.055.638 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.068.173 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60889777 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6436712 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/94026 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82869437 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
662a6a78-c68a-43c5-88f0-30c075a4bd14 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
c777c7d4-6fad-48e6-a5f4-85b727d26177 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
7f27fee1-36fb-4b36-84e1-42373534807f Environmental → Air → Indoor EF 3.1 kg 4
268e67b8-d0b0-4550-9392-df4afd1050f0 Environmental → Air → Long-term EF 3.1 kg 0
1879b709-d7a6-4e9f-8033-a80f3c66f7bb Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
79b359e7-05a1-4fb4-89af-68f1338e368d Environmental → Air → Unknown EF 3.1 kg 4
4d391d42-1b9e-4b04-9f11-2c6447b22ab1 Environmental → Ground → Agricultural EF 3.1 kg 4
fe4c3cb6-546b-444d-9067-67d1c341f9a8 Environmental → Ground → Non-agricultural EF 3.1 kg 4
0f9d4026-2a32-4370-8e38-70d15d28f551 Environmental → Ground → Unknown EF 3.1 kg 4
e1f82257-f163-4e19-9756-8d51c2e928e1 Environmental → Water → Long-term EF 3.1 kg 0
64e27ff0-995b-46e1-add3-5aa6f6386771 Environmental → Water → Ocean EF 3.1 kg 4
3ef7169b-ac61-4cf1-b251-cc396f23af55 Environmental → Water → Surface water EF 3.1 kg 4
62c50db5-6d10-4604-b2df-6ed6b464b147 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
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