2-({2-[(3-aminobenzoyl)amino]ethyl}sulfonyl)ethyl Hydrogen Sulfate
fce56c04-7415-437f-b266-260d24cd48df
Identity
- Substance
- fo-005ded6336d4e1dc Neutral molecule
- Source
- EF 3.1
- Unit
- kg
- Context
- Environmental → Water → Surface water
- CAS
- 121315-20-6
- EC
- 601-770-6
Context
- Dimension
- Environmental
- Media
- Water
- Water body
- Surface water
Alternative labels
4- 2-[2-[(3-Aminobenzoyl)amino]ethylsulfonyl]ethyl hydrogen sulfate
- 3-Amino-2′-(2-sulfatoethylsulfonyl)ethylbenzamide
- 3-Amino-N-[2-[[2-(sulfooxy)ethyl]sulfonyl]ethyl]benzamide
- Benzamide, 3-amino-N-[2-[[2-(sulfooxy)ethyl]sulfonyl]ethyl]-
Source lists
1| List | Version | Source flow | Name there | Why this flow |
|---|---|---|---|---|
| EF | 3.1 | fce56c04-7415-437f-b266-260d24cd48df | 2-({2-[(3-aminobenzoyl)amino]ethyl}sulfonyl)ethyl hydrogen sulfate | The consensus list is built from this one, so this row is the flow itself rather than something matched to it. |
Concept associations
1| Source list | Source flow | Name there | Compartment there | Match | Conversion |
|---|---|---|---|---|---|
| EF 3.1 | fce56c04-7415-437f-b266-260d24cd48df | 2-({2-[(3-aminobenzoyl)amino]ethyl}sulfonyl)ethyl hydrogen sulfate | Emissions/Emissions to water/Emissions to fresh water | exactMatch | — |
Characterisation factors
4- consensus-flow-list 2
- European Commission — JRC 2
Every implementation that says anything about this flow. Published as is what this list did with the row: where more than one implementation states a number and they agree it publishes it as agreed; where only one speaks, as sole; where they disagree it publishes nothing and asks.
| Method | Implementation | Category | Place | Factor | Published as |
|---|---|---|---|---|---|
| EF 3.1 | European Commission — JRC | Ecotoxicity, freshwater | — | 693.25 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater | — | 693.25 | sole |
| EF 3.1 | European Commission — JRC | Ecotoxicity, freshwater_organics | — | 693.25 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater_organics | — | 693.25 | sole |
History
The change log and the PROV-O trail (2 consensus changes)
These are the heaviest sections of this page and the least often read, so the page does not pay for them until you ask.
Full record
Flow JSON
{
"altLabel": [
{
"@value": "2-[2-[(3-Aminobenzoyl)amino]ethylsulfonyl]ethyl hydrogen sulfate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:121315-20-6",
"https://commonchemistry.cas.org/detail?cas_rn=121315-20-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Amino-2′-(2-sulfatoethylsulfonyl)ethylbenzamide",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:121315-20-6",
"https://commonchemistry.cas.org/detail?cas_rn=121315-20-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Amino-N-[2-[[2-(sulfooxy)ethyl]sulfonyl]ethyl]benzamide",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:121315-20-6",
"https://commonchemistry.cas.org/detail?cas_rn=121315-20-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Benzamide, 3-amino-N-[2-[[2-(sulfooxy)ethyl]sulfonyl]ethyl]-",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:121315-20-6",
"https://commonchemistry.cas.org/detail?cas_rn=121315-20-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C11H16N2O7S2"
],
"attested_by": {
"C11H16N2O7S2": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:86365"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Nc1cccc(C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O)c1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"VDSCZRDDLKLPIT-UHFFFAOYSA-N"
],
"attested_by": {
"VDSCZRDDLKLPIT-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:86365"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Nc1cccc(C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O)c1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"Nc1cccc(C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O)c1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-({2-[(3-aminobenzoyl)amino]ethyl}sulfonyl)ethyl Hydrogen Sulfate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Nc1cccc(C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O)c1"
]
}
],
"attested_by": {
"Nc1cccc(C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O)c1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"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)"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-({2-[(3-aminobenzoyl)amino]ethyl}sulfonyl)ethyl Hydrogen Sulfate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Nc1cccc(C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O)c1"
]
}
],
"attested_by": {
"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)": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"2-({2-[(3-aminobenzoyl)amino]ethyl}sulfonyl)ethyl Hydrogen Sulfate"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-({2-[(3-aminobenzoyl)amino]ethyl}sulfonyl)ethyl Hydrogen Sulfate"
]
},
"attested_by": {
"2-({2-[(3-aminobenzoyl)amino]ethyl}sulfonyl)ethyl Hydrogen Sulfate": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
352.39
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC(=CC(=C1)N)C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Nc1cccc(C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O)c1"
]
}
],
"attested_by": {
"352.39": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
352.039893
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC(=CC(=C1)N)C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Nc1cccc(C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O)c1"
]
}
],
"attested_by": {
"352.039893": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.596.625D",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:86365;CAS:121315-20-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[121315-20-6]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.112.810",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:86365;CAS:121315-20-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[121315-20-6]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=121315-20-6",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:86365;CAS:121315-20-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[121315-20-6]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID5073088",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:86365;CAS:121315-20-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[121315-20-6]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/86365",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:86365;CAS:121315-20-6"
],
"prov:wasDerivedFrom": "pubchem.by_cas[121315-20-6]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q72438120",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:86365;CAS:121315-20-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[121315-20-6]"
}
}
],
"prefLabel": [
{
"@value": "2-({2-[(3-aminobenzoyl)amino]ethyl}sulfonyl)ethyl Hydrogen Sulfate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"http://www.w3.org/2004/02/skos/core#definition": [],
"uuid": "fce56c04-7415-437f-b266-260d24cd48df",
"identifier": "fce56c04-7415-437f-b266-260d24cd48df",
"source": "EF 3.1",
"cas_numbers": [
"121315-20-6"
],
"ec_numbers": [
"601-770-6"
],
"context": {
"dimension": "Environmental",
"media": "Water",
"water_body": "Surface water"
},
"synonyms": [],
"lcia_methods": [
{
"method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
"name": "Ecotoxicity, freshwater",
"methodology": "Environmental Footprint",
"impact_category": "Aquatic eco-toxicity",
"impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
"characterization_factor": 693.25
},
{
"method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
"name": "Ecotoxicity, freshwater_organics",
"methodology": "Environmental Footprint",
"impact_category": "Aquatic eco-toxicity",
"impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
"characterization_factor": 693.25
}
],
"unit": "kg",
"input_datasets": [
"EF 3.1"
],
"context_iri": "https://vocab.brightway.one/flow-contexts/envi-wate-suwa",
"unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
"flow_object_id": "fo-005ded6336d4e1dc",
"concept_associations": [
{
"@type": "xkos:ConceptAssociation",
"xkos:sourceConcept": {
"@id": "https://vocab.brightway.one/ef/3.1/flow/fce56c04-7415-437f-b266-260d24cd48df",
"skos:prefLabel": "2-({2-[(3-aminobenzoyl)amino]ethyl}sulfonyl)ethyl hydrogen sulfate",
"context": "Emissions/Emissions to water/Emissions to fresh water",
"qudt:hasUnit": {
"@id": "https://vocab.brightway.one/units/unit/KiloGM"
},
"skos:exactMatch": {
"@id": "https://vocab.brightway.dev/elementary-flows/fce56c04-7415-437f-b266-260d24cd48df"
}
},
"xkos:targetConcept": {
"@id": "https://vocab.brightway.dev/elementary-flows/fce56c04-7415-437f-b266-260d24cd48df"
},
"provenance": {
"prov:wasGeneratedBy": "build_concept_associations",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"https://eplca.jrc.ec.europa.eu/permalink/EF3_1/EF-v3.1.zip"
]
}
}
],
"_sources": {
"prefLabel": "normalize_name_case",
"name": "bootstrap_labels",
"synonyms": "bootstrap_labels",
"context": "default_context_mapping",
"context_iri": "default_context_mapping",
"unit_iri": "unit_normalization",
"properties": "normalise_property_values",
"skos_definition": "enrich_references",
"references": "enrich_references",
"altLabel": "dedupe_altlabels",
"cas_match_labels": "consensus_match",
"concept_associations": "carry_associations_onto_flows",
"types": "link_flows_to_their_substance"
},
"cas_match_labels": {
"121315-20-6": "exactMatch"
},
"_transformed": true,
"_provided": {
"name": "2-({2-[(3-aminobenzoyl)amino]ethyl}sulfonyl)ethyl hydrogen sulfate",
"synonyms": [
"organic",
"benzamide,3-amino-n-[2-[[2-(sulfooxy)ethyl]sulfonyl]ethyl]-othernames2[(3-amino-benzamido)-n-ethylsulfonyl-ethylhydrogensulfate"
],
"context": [
"Emissions",
"Emissions to water",
"Emissions to fresh water"
],
"cas_numbers": [
"121315-20-6"
],
"ec_numbers": [
"601-770-6"
],
"unit": "kg"
}
}