Consensus flow list

Sch 56592-vvt

fo-d582c9d01d8fbe4b

Identity

Type
Neutral molecule
CAS
345217-02-9
EC
447-870-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Sch 56592-vvt

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

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OYVWMWMSNMDYQC-DWACAAAGSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C29H37N5O3/c1-3-28(22(2)37-21-23-7-5-4-6-8-23)34(30)29(36)31-24-9-11-25(12-10-24)32-17-19-33(20-18-32)26-13-15-27(35)16-14-26/h4-16,22,28,35H,3,17-21,30H2,1-2H3,(H,31,36)/t22-,28-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC[C@@H]([C@H](C)OCc1ccccc1)N(N)C(=O)Nc1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1
IUPAC name chemrof:IUPAC_name 1-[(1S,2S)-1-Ethyl-2-(phenylmethoxy)propyl]-N-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]hydrazinecarboxamide
Molecular formula chemrof:molecular_formula C29H37N5O3
Molecular mass chemrof:molecular_mass 503.647
Monoisotopic mass chemrof:monoisotopic_mass 503.28964
SMILES string chemrof:smiles_string CCC(C(C)OCc1ccccc1)N(N)C(=O)Nc1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1

Known URLs

4

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=345217-02-9 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.107.498 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Z63LK9Z6TK enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/121230893 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
e29a09dc-7d2c-4edf-a62c-2e7da3041248 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
7072be78-81a4-4fe3-92cc-7d8fb099fa87 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
5aa7c6ac-4c21-4670-bd10-17b692f44caa Environmental → Air → Indoor EF 3.1 kg 2
6ec09988-3cc7-4766-8b89-f4a1c38a47e7 Environmental → Air → Long-term EF 3.1 kg 0
721a0b81-7395-4202-b354-c30a844f94b8 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
1107b316-da10-4221-bcc6-c24270378f1b Environmental → Air → Unknown EF 3.1 kg 2
bb421215-ae6f-4cfb-8b8a-56db946aaf1e Environmental → Ground → Agricultural EF 3.1 kg 2
a6a28c89-7e77-4828-973f-ed8916a47016 Environmental → Ground → Non-agricultural EF 3.1 kg 2
b09bf9a7-e909-41a5-8db2-94e11a20b915 Environmental → Ground → Unknown EF 3.1 kg 2
a0b9e1d5-07b3-4294-9118-0830a3551a24 Environmental → Water → Long-term EF 3.1 kg 0
e897e36d-0988-4c84-9252-635964876b7c Environmental → Water → Ocean EF 3.1 kg 2
ebe60b99-929b-4ed3-b45f-9d9f331fdf5e Environmental → Water → Surface water EF 3.1 kg 2
e9cb7f7f-6ce9-45b7-a38a-4d20738d9f05 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-d582c9d01d8fbe4b",
  "prefLabel": [
    {
      "@value": "Sch 56592-vvt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-[(1S,2S)-1-Ethyl-2-(phenylmethoxy)propyl]-N-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]hydrazinecarboxamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hydrazinecarboxamide, 1-[(1S,2S)-1-ethyl-2-(phenylmethoxy)propyl]-N-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    }
  ],
  "properties": {
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      "@value": [
        "C29H37N5O3"
      ],
      "attested_by": {
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        ]
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      "attested_by": {
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    "https://w3id.org/chemrof/monoisotopic_mass": {
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    "https://w3id.org/chemrof/isomeric_smiles_string": {
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  "created_from": {
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    "seed_uuid": "1107b316-da10-4221-bcc6-c24270378f1b",
    "seed_source": "EF 3.1",
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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  "parent_flow_object_id": null,
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  "@type": [
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}

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