O,o,o-tris-(4-isocyanatophenyl) Thiophosphate

Isocyanic acid, p-hydroxyphenyl ester, phosphorothioate (3:1) (ester)
Phenol, 4-isocyanato-, 1,1′,1′′-phosphorothioate
Phenol, 4-isocyanato-, phosphorothioate (3:1) (ester)
Phenol, p-isocyanato-, phosphorothioate (3:1) (ester)
Phosphorothioic acid, O,O,O-tris(p-isocyanatophenyl) ester
Thiophosphoric acid tris(p-isocyanatophenyl ester)
Tri(4-phenyl isocyanate) thiophosphate
Tris(4-isocyanatophenyl) thiophosphate
Tris(p-isocyanatophenyl) monosulfophosphate
Tris(p-isocyanatophenyl) thiophosphate

Property	Value
InChI2D key string chemrof:inchi2d_key_string	KGLSETWPYVUTQX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C21H12N3O6PS/c25-13-22-16-1-7-19(8-2-16)28-31(32,29-20-9-3-17(4-10-20)23-14-26)30-21-11-5-18(6-12-21)24-15-27/h1-12H
IUPAC name chemrof:IUPAC_name	Phosphorothioic acid, O,O,O-tris(p-isocyanatophenyl) ester
Molecular formula chemrof:molecular_formula	C21H12N3O6PS
Molecular mass chemrof:molecular_mass	465.383
Monoisotopic mass chemrof:monoisotopic_mass	465.018443
SMILES string chemrof:smiles_string	O=C=Nc1ccc(OP(=S)(Oc2ccc(N=C=O)cc2)Oc2ccc(N=C=O)cc2)cc1

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=4151-51-3	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.021.802	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID9063320	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0G637UP5EY	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J224.954E	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/77798	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q27236742	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
326f7f78-0354-497a-8f4d-0ecf81585926	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
50d2f7eb-431e-4d31-b8d4-f29a5c7bbf3c	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
2e6ea108-c221-4464-ba16-65ca6cce110d	Environmental → Air → Indoor	EF 3.1	kg	4
91fe6a19-82d2-4502-825f-6621ff68f1f3	Environmental → Air → Long-term	EF 3.1	kg	0
98907c9d-01d5-4894-b8ae-3d1bc94963a5	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
02900de9-1961-404d-8277-995924c1b54b	Environmental → Air → Unknown	EF 3.1	kg	4
3568b696-22af-4e40-9234-23f9084a9dad	Environmental → Ground → Agricultural	EF 3.1	kg	4
5cce16b4-67fd-4d03-8a09-00fd755e361d	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
7eb9621b-3f01-4367-a5be-d66746cb8143	Environmental → Ground → Unknown	EF 3.1	kg	4
94721b61-8c63-47ea-8901-02fda872dea9	Environmental → Water → Long-term	EF 3.1	kg	0
24179b89-edfa-4ecc-a3fb-864eeed569aa	Environmental → Water → Ocean	EF 3.1	kg	4
eada0244-6361-41fe-9c00-ff7d9596c8de	Environmental → Water → Surface water	EF 3.1	kg	4
85f5f883-c351-4957-80e8-50a30674cfba	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

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  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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

O,o,o-tris-(4-isocyanatophenyl) Thiophosphate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

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