N-[(6-chloro-3-pyridinyl)methyl]-1,2-ethane-diamine
fo-ae393c0e71739d9e
Identity
- Type
- Neutral molecule
- CAS
- 101990-44-7
- EC
- 600-261-6
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
Alternative labels
10- (2-Aminoethyl)[(6-chloropyridin-3-yl)methyl]amine
- 1,2-Ethanediamine, N-[(6-chloro-3-pyridinyl)methyl]-
- 1,2-Ethanediamine, N1-[(6-chloro-3-pyridinyl)methyl]-
- 2-(6-Chloro-3-pyridylmethylamino)ethylamine
- 2-Chloro-5-((2-aminoethyl)aminomethyl)pyridine
- 5-(2-Aminoethylaminomethyl)-2-chloropyridine
- N-(2-Chloro-5-pyridylmethyl)ethylenediamine
- N-(6-Chloro-3-pyridylmethyl)ethylenediamine
- N-[(6-Chloropyridin-3-yl)methyl]ethane-1,2-diamine
- N1-[(6-Chloro-3-pyridinyl)methyl]-1,2-ethanediamine
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | HKSZSGAPTPXYTI-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C8H12ClN3/c9-8-2-1-7(6-12-8)5-11-4-3-10/h1-2,6,11H,3-5,10H2 |
| IUPAC name chemrof:IUPAC_name | N-[(6-chloro-3-pyridinyl)methyl]-1,2-ethane-diamine |
| Molecular formula chemrof:molecular_formula | C8H12ClN3 |
| Molecular mass chemrof:molecular_mass | 185.658 |
| Monoisotopic mass chemrof:monoisotopic_mass | 185.071975 |
| SMILES string chemrof:smiles_string | NCCNCc1ccc(Cl)nc1 |
Known URLs
6Where 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=101990-44-7 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.108.986 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID60893612 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J900.587K | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/10997737 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q81987710 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 23690f27-2e02-4555-b3f4-743c82296063 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 6044552b-89b6-4e62-ad4a-a111db96ea84 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 824fca6c-0e81-4b1f-a1c1-d093e1d9ef8a | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| f349681c-e448-4325-a30c-8257d28163bb | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 204913ec-7c1c-4158-8830-bb8ecb50a71b | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 90a7c13a-aadb-48b8-8b9f-3a3926499d46 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 0c3384cf-0324-476d-8767-583ed8fee422 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| aa9ef2dc-2cb6-4ed8-9b7e-24109c62e3d2 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 58ca4d96-8abb-4f33-9f75-97b6435b6f94 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 357f5732-3a99-484d-a38a-3e4c9ffc51cc | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 493cac28-e12d-42b4-8c96-8b28987e8e42 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| b1c5fc69-b66c-45de-a1ab-6105eca96e8e | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 011daa2c-c91a-4941-b8cc-9f7cddc0adbc | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-ae393c0e71739d9e",
"prefLabel": [
{
"@value": "N-[(6-chloro-3-pyridinyl)methyl]-1,2-ethane-diamine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "(2-Aminoethyl)[(6-chloropyridin-3-yl)methyl]amine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:101990-44-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=101990-44-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,2-Ethanediamine, N-[(6-chloro-3-pyridinyl)methyl]-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:101990-44-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=101990-44-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,2-Ethanediamine, N1-[(6-chloro-3-pyridinyl)methyl]-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:101990-44-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=101990-44-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-(6-Chloro-3-pyridylmethylamino)ethylamine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:101990-44-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=101990-44-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Chloro-5-((2-aminoethyl)aminomethyl)pyridine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:101990-44-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=101990-44-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "5-(2-Aminoethylaminomethyl)-2-chloropyridine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:101990-44-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=101990-44-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N-(2-Chloro-5-pyridylmethyl)ethylenediamine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:101990-44-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=101990-44-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N-(6-Chloro-3-pyridylmethyl)ethylenediamine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:101990-44-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=101990-44-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N-[(6-Chloropyridin-3-yl)methyl]ethane-1,2-diamine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:101990-44-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=101990-44-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N1-[(6-Chloro-3-pyridinyl)methyl]-1,2-ethanediamine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:101990-44-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=101990-44-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C8H12ClN3"
],
"attested_by": {
"C8H12ClN3": [
"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:10997737"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"NCCNCc1ccc(Cl)nc1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"HKSZSGAPTPXYTI-UHFFFAOYSA-N"
],
"attested_by": {
"HKSZSGAPTPXYTI-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:10997737"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"NCCNCc1ccc(Cl)nc1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"NCCNCc1ccc(Cl)nc1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N-[(6-chloro-3-pyridinyl)methyl]-1,2-ethane-diamine"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"NCCNCc1ccc(Cl)nc1"
]
}
],
"attested_by": {
"NCCNCc1ccc(Cl)nc1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C8H12ClN3/c9-8-2-1-7(6-12-8)5-11-4-3-10/h1-2,6,11H,3-5,10H2"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N-[(6-chloro-3-pyridinyl)methyl]-1,2-ethane-diamine"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"NCCNCc1ccc(Cl)nc1"
]
}
],
"attested_by": {
"InChI=1S/C8H12ClN3/c9-8-2-1-7(6-12-8)5-11-4-3-10/h1-2,6,11H,3-5,10H2": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"N-[(6-chloro-3-pyridinyl)methyl]-1,2-ethane-diamine"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N-[(6-chloro-3-pyridinyl)methyl]-1,2-ethane-diamine"
]
},
"attested_by": {
"N-[(6-chloro-3-pyridinyl)methyl]-1,2-ethane-diamine": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
185.658
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC(=NC=C1CNCCN)Cl"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"NCCNCc1ccc(Cl)nc1"
]
}
],
"attested_by": {
"185.658": [
"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": [
185.071975
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC(=NC=C1CNCCN)Cl"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"NCCNCc1ccc(Cl)nc1"
]
}
],
"attested_by": {
"185.071975": [
"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=J900.587K",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10997737;CAS:101990-44-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[101990-44-7]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.108.986",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10997737;CAS:101990-44-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[101990-44-7]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=101990-44-7",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10997737;CAS:101990-44-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[101990-44-7]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID60893612",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10997737;CAS:101990-44-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[101990-44-7]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/10997737",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10997737;CAS:101990-44-7"
],
"prov:wasDerivedFrom": "pubchem.by_cas[101990-44-7]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q81987710",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10997737;CAS:101990-44-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[101990-44-7]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "011daa2c-c91a-4941-b8cc-9f7cddc0adbc",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"101990-44-7"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=101990-44-7"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=101990-44-7"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"600-261-6"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=600-261-6"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}
Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works