1,3-dimethyl 2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate
0f64d05a-ea78-4370-8cea-2d6c118b126b
Identity
- Substance
- fo-8609c8cd635b3f7b NeutralMolecule
- Source
- EF 3.1
- Unit
- kg
- Context
- Environmental → Water → Ocean
- CAS
- 172529-93-0
- EC
- 605-637-3
Context
- Dimension
- Environmental
- Media
- Water
- Water body
- Ocean
Alternative labels
3- Dimethyl 2-[2-(2-amino-6-chloropurin-9-yl)ethyl]malonate
- Propanedioic acid, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, 1,3-dimethyl ester
- Propanedioic acid, [2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, dimethyl ester
Source lists
1| List | Version | Source flow | Name there | Why this flow |
|---|---|---|---|---|
| EF | 3.1 | 0f64d05a-ea78-4370-8cea-2d6c118b126b | 1,3-dimethyl 2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate | 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 | 0f64d05a-ea78-4370-8cea-2d6c118b126b | 1,3-dimethyl 2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate | Emissions/Emissions to water/Emissions to sea 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 | — | 3.4157e-06 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater | — | 3.4157e-06 | sole |
| EF 3.1 | European Commission — JRC | Ecotoxicity, freshwater_organics | — | 3.4157e-06 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater_organics | — | 3.4157e-06 | 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": "Dimethyl 2-[2-(2-amino-6-chloropurin-9-yl)ethyl]malonate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:172529-93-0",
"https://commonchemistry.cas.org/detail?cas_rn=172529-93-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Propanedioic acid, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, 1,3-dimethyl ester",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:172529-93-0",
"https://commonchemistry.cas.org/detail?cas_rn=172529-93-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Propanedioic acid, [2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, dimethyl ester",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:172529-93-0",
"https://commonchemistry.cas.org/detail?cas_rn=172529-93-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C12H14ClN5O4"
],
"attested_by": {
"C12H14ClN5O4": [
"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:9949313"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC(=O)C(CCn1cnc2c(Cl)nc(N)nc21)C(=O)OC"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"SALNWJHEVGXTER-UHFFFAOYSA-N"
],
"attested_by": {
"SALNWJHEVGXTER-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:9949313"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC(=O)C(CCn1cnc2c(Cl)nc(N)nc21)C(=O)OC"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"COC(=O)C(CCn1cnc2c(Cl)nc(N)nc21)C(=O)OC"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1,3-dimethyl 2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC(=O)C(CCn1cnc2c(Cl)nc(N)nc21)C(=O)OC"
]
}
],
"attested_by": {
"COC(=O)C(CCn1cnc2c(Cl)nc(N)nc21)C(=O)OC": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-7-8(13)16-12(14)17-9(7)18/h5-6H,3-4H2,1-2H3,(H2,14,16,17)"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1,3-dimethyl 2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC(=O)C(CCn1cnc2c(Cl)nc(N)nc21)C(=O)OC"
]
}
],
"attested_by": {
"InChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-7-8(13)16-12(14)17-9(7)18/h5-6H,3-4H2,1-2H3,(H2,14,16,17)": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"1,3-dimethyl 2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1,3-dimethyl 2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate"
]
},
"attested_by": {
"1,3-dimethyl 2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
327.728
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC(=O)C(CCN1C=NC2=C1N=C(N=C2Cl)N)C(=O)OC"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC(=O)C(CCn1cnc2c(Cl)nc(N)nc21)C(=O)OC"
]
}
],
"attested_by": {
"327.728": [
"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": [
327.073432
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC(=O)C(CCN1C=NC2=C1N=C(N=C2Cl)N)C(=O)OC"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC(=O)C(CCn1cnc2c(Cl)nc(N)nc21)C(=O)OC"
]
}
],
"attested_by": {
"327.073432": [
"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=J1.167.742H",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:9949313;CAS:172529-93-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[172529-93-0]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.105.048",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:9949313;CAS:172529-93-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[172529-93-0]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.111.892",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:9949313;CAS:172529-93-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[172529-93-0]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.122.329",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:9949313;CAS:172529-93-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[172529-93-0]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=172529-93-0",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:9949313;CAS:172529-93-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[172529-93-0]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID90433242",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:9949313;CAS:172529-93-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[172529-93-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/9949313",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:9949313;CAS:172529-93-0"
],
"prov:wasDerivedFrom": "pubchem.by_cas[172529-93-0]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q72468893",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:9949313;CAS:172529-93-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[172529-93-0]"
}
}
],
"prefLabel": [
{
"@value": "1,3-dimethyl 2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate",
"@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": "0f64d05a-ea78-4370-8cea-2d6c118b126b",
"identifier": "0f64d05a-ea78-4370-8cea-2d6c118b126b",
"source": "EF 3.1",
"cas_numbers": [
"172529-93-0"
],
"ec_numbers": [
"605-637-3"
],
"context": {
"dimension": "Environmental",
"media": "Water",
"water_body": "Ocean"
},
"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": 3.4157e-6
},
{
"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": 3.4157e-6
}
],
"unit": "kg",
"input_datasets": [
"EF 3.1"
],
"context_iri": "https://vocab.brightway.one/flow-contexts/envi-wate-ocea",
"unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
"flow_object_id": "fo-8609c8cd635b3f7b",
"concept_associations": [
{
"@type": "xkos:ConceptAssociation",
"xkos:sourceConcept": {
"@id": "https://vocab.brightway.one/ef/3.1/flow/0f64d05a-ea78-4370-8cea-2d6c118b126b",
"skos:prefLabel": "1,3-dimethyl 2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate",
"context": "Emissions/Emissions to water/Emissions to sea water",
"qudt:hasUnit": {
"@id": "https://vocab.brightway.one/units/unit/KiloGM"
},
"skos:exactMatch": {
"@id": "https://vocab.brightway.dev/elementary-flows/0f64d05a-ea78-4370-8cea-2d6c118b126b"
}
},
"xkos:targetConcept": {
"@id": "https://vocab.brightway.dev/elementary-flows/0f64d05a-ea78-4370-8cea-2d6c118b126b"
},
"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": "bootstrap_labels",
"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": {
"172529-93-0": "exactMatch"
},
"_transformed": true,
"_provided": {
"name": "1,3-dimethyl 2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate",
"synonyms": [
"propanedioicacid,2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]-,1,3-dimethylesterothernamesn-bromosuccinimide",
"1,3-dimethyl2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate"
],
"context": [
"Emissions",
"Emissions to water",
"Emissions to sea water"
],
"cas_numbers": [
"172529-93-0"
],
"ec_numbers": [
"605-637-3"
],
"unit": "kg"
}
}