Consensus flow list

2-({2-[(3-aminobenzoyl)amino]ethyl}sulfonyl)ethyl Hydrogen Sulfate

fo-005ded6336d4e1dc

Identity

Type
Neutral molecule
CAS
121315-20-6
EC
601-770-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-({2-[(3-aminobenzoyl)amino]ethyl}sulfonyl)ethyl Hydrogen Sulfate

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VDSCZRDDLKLPIT-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H16N2O7S2/c12-10-3-1-2-9(8-10)11(14)13-4-6-21(15,16)7-5-20-22(17,18)19/h1-3,8H,4-7,12H2,(H,13,14)(H,17,18,19)
IUPAC name chemrof:IUPAC_name 2-({2-[(3-aminobenzoyl)amino]ethyl}sulfonyl)ethyl Hydrogen Sulfate
Molecular formula chemrof:molecular_formula C11H16N2O7S2
Molecular mass chemrof:molecular_mass 352.39
Monoisotopic mass chemrof:monoisotopic_mass 352.039893
SMILES string chemrof:smiles_string Nc1cccc(C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O)c1

Known URLs

6

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=121315-20-6 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.112.810 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5073088 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.596.625D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/86365 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72438120 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
247c376c-1d6b-4147-93b8-9062897a77a7 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
64daf310-3087-43b6-a71c-605139009f18 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
626f1fab-fd2e-42b5-9dbc-0b0d8d9ca2a2 Environmental → Air → Indoor EF 3.1 kg 2
aa7c6fb4-5835-4476-a365-2ec810654d0e Environmental → Air → Long-term EF 3.1 kg 0
0590b029-8669-4183-a56a-463cd96d7195 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
bea9b59a-e6ed-469d-a669-68724bb8d504 Environmental → Air → Unknown EF 3.1 kg 2
ea2f6493-708d-4e3e-a7c3-c62f0f3dc4e4 Environmental → Ground → Agricultural EF 3.1 kg 2
a994691b-61e0-4227-acd7-3c08b9e88a89 Environmental → Ground → Non-agricultural EF 3.1 kg 2
0fc459be-75c7-4c3f-9c0d-612603d0405f Environmental → Ground → Unknown EF 3.1 kg 2
59eef8e6-c506-4ffc-ac4a-6d1b6ccac177 Environmental → Water → Long-term EF 3.1 kg 0
45cbfb17-9be8-4960-ada3-24dece6d5422 Environmental → Water → Ocean EF 3.1 kg 2
fce56c04-7415-437f-b266-260d24cd48df Environmental → Water → Surface water EF 3.1 kg 2
02a04539-52df-47d9-b01e-be77a90b4725 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-005ded6336d4e1dc",
  "prefLabel": [
    {
      "@value": "2-({2-[(3-aminobenzoyl)amino]ethyl}sulfonyl)ethyl Hydrogen Sulfate",
      "@language": "en",
      "@lang": "en",
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      }
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  ],
  "altLabel": [
    {
      "@value": "2-[2-[(3-Aminobenzoyl)amino]ethylsulfonyl]ethyl hydrogen sulfate",
      "@language": "en",
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      }
    },
    {
      "@value": "3-Amino-2′-(2-sulfatoethylsulfonyl)ethylbenzamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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      }
    },
    {
      "@value": "3-Amino-N-[2-[[2-(sulfooxy)ethyl]sulfonyl]ethyl]benzamide",
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        ],
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    },
    {
      "@value": "Benzamide, 3-amino-N-[2-[[2-(sulfooxy)ethyl]sulfonyl]ethyl]-",
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}

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