https://scidata.unf.edu/facet/00012305
generated at: 2022-12-12 18:46:45.441177
version: 2

SciData JSON-LD chemical twin file for tris(4-methylphenyl) phosphate
type: scidataFramework
uid: chalklab_chemtwin_BOSMZFBHAYFUBJ-UHFFFAOYSA-N
authors: 1
description: Metadata, identifiers, descriptors and molecular graph about a chemical substance
publisher: Chalk Research Laboratory, University of North Florida
version: 1.1
keywords: chemical twin
keywords: digital twin
keywords: chemical substance
permalink: https://scidata.unf.edu/tranche/chalklab/chemtwin/BOSMZFBHAYFUBJ-UHFFFAOYSA-N.jsonld
toc: sdo:scientificData
toc: sdo:system
toc: sdo:compound
toc: dc:source
toc: dc:rights
ids: obo:IAO_0000578
ids: ss:CHEMINF_000123
ids: ss:CHEMINF_000022
ids: obo:NCIT_C1940
ids: obo:CHEBI_25555
ids: ss:SIO_011118
ids: obo:CHEBI_28659
ids: obo:CHEBI_25805
ids: obo:CHEBI_27594
ids: obo:CHEBI_49637
scidata: scidata
sources: Chalk Research Group - SciData JSON-LD
rights: 1

1
type: author
name: Stuart Chalk
orcid: 0000-0002-0703-7776

scidata
type: scientificData
discipline: w3i:Chemistry
system: system

1
type: substance
name: tris(4-methylphenyl) phosphate
iupacname: tris(4-methylphenyl) phosphate
formula: C21H21O4P
molweight: 368.4
monoisotopicmass: 368.118
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3
inchikey: BOSMZFBHAYFUBJ-UHFFFAOYSA-N
casrn: 78-32-0
pubchem: 6529
chemspider: 6281
chembl: CHEMBL1596847
dsstox: DTXSID5052676

descriptor
type: CHEMINF_000123
heavy atom: 26
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 4
h bond donor: 0
rotatable bond: 6
covalent unit: 1
tautomers: -1
aromatic rings: 3
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000264
chemont: CHEMONTID:0000402
chemont: CHEMONTID:0000408
chemont: CHEMONTID:0004616
chemont: CHEMONTID:0004619
chemont: CHEMONTID:0000323
chemont: CHEMONTID:0001091
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004742

1
type: NCIT C1940
name: Phosphorus
element: obo:CHEBI_28659

2
type: NCIT C1940
name: Oxygen
element: obo:CHEBI_25805

3
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

4
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

1
type: CHEBI_33250
element: element/1/
xcoord: 6.5000
ycoord: 0.0000
zcoord: 0.0000
singlebonds: 3
doublebonds: 1

2
type: CHEBI_33250
element: element/2/
xcoord: 7.3660
ycoord: 0.5000
zcoord: 0.0000
singlebonds: 2

3
type: CHEBI_33250
element: element/2/
xcoord: 6.0000
ycoord: 0.8660
zcoord: 0.0000
singlebonds: 2

4
type: CHEBI_33250
element: element/2/
xcoord: 5.6340
ycoord: -0.5000
zcoord: 0.0000
singlebonds: 2

5
type: CHEBI_33250
element: element/2/
xcoord: 7.0000
ycoord: -0.8660
zcoord: 0.0000
doublebonds: 1

6
type: CHEBI_33250
element: element/3/
xcoord: 7.3660
ycoord: 1.5000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

7
type: CHEBI_33250
element: element/3/
xcoord: 5.0000
ycoord: 0.8660
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

8
type: CHEBI_33250
element: element/3/
xcoord: 5.6340
ycoord: -1.5000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

9
type: CHEBI_33250
element: element/3/
xcoord: 7.3660
ycoord: 3.5000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

10
type: CHEBI_33250
element: element/3/
xcoord: 3.0000
ycoord: 0.8660
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

11
type: CHEBI_33250
element: element/3/
xcoord: 5.6340
ycoord: -3.5000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

12
type: CHEBI_33250
element: element/3/
xcoord: 8.2320
ycoord: 2.0000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

13
type: CHEBI_33250
element: element/3/
xcoord: 4.5000
ycoord: 1.7320
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

14
type: CHEBI_33250
element: element/3/
xcoord: 4.7680
ycoord: -2.0000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

15
type: CHEBI_33250
element: element/3/
xcoord: 6.5000
ycoord: 2.0000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

16
type: CHEBI_33250
element: element/3/
xcoord: 4.5000
ycoord: -0.0000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

17
type: CHEBI_33250
element: element/3/
xcoord: 6.5000
ycoord: -2.0000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

18
type: CHEBI_33250
element: element/3/
xcoord: 8.2320
ycoord: 3.0000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

19
type: CHEBI_33250
element: element/3/
xcoord: 3.5000
ycoord: 1.7320
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

20
type: CHEBI_33250
element: element/3/
xcoord: 4.7680
ycoord: -3.0000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

21
type: CHEBI_33250
element: element/3/
xcoord: 6.5000
ycoord: 3.0000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

22
type: CHEBI_33250
element: element/3/
xcoord: 3.5000
ycoord: -0.0000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

23
type: CHEBI_33250
element: element/3/
xcoord: 6.5000
ycoord: -3.0000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

24
type: CHEBI_33250
element: element/3/
xcoord: 7.3660
ycoord: 4.5000
zcoord: 0.0000
singlebonds: 4

25
type: CHEBI_33250
element: element/3/
xcoord: 2.0000
ycoord: 0.8660
zcoord: 0.0000
singlebonds: 4

26
type: CHEBI_33250
element: element/3/
xcoord: 5.6340
ycoord: -4.5000
zcoord: 0.0000
singlebonds: 4

27
type: CHEBI_33250
element: element/4/
xcoord: 8.7690
ycoord: 1.6900
zcoord: 0.0000
singlebonds: 1

28
type: CHEBI_33250
element: element/4/
xcoord: 4.8100
ycoord: 2.2690
zcoord: 0.0000
singlebonds: 1

29
type: CHEBI_33250
element: element/4/
xcoord: 4.2310
ycoord: -1.6900
zcoord: 0.0000
singlebonds: 1

30
type: CHEBI_33250
element: element/4/
xcoord: 5.9631
ycoord: 1.6900
zcoord: 0.0000
singlebonds: 1

31
type: CHEBI_33250
element: element/4/
xcoord: 4.8100
ycoord: -0.5369
zcoord: 0.0000
singlebonds: 1

32
type: CHEBI_33250
element: element/4/
xcoord: 7.0369
ycoord: -1.6900
zcoord: 0.0000
singlebonds: 1

33
type: CHEBI_33250
element: element/4/
xcoord: 8.7690
ycoord: 3.3100
zcoord: 0.0000
singlebonds: 1

34
type: CHEBI_33250
element: element/4/
xcoord: 3.1900
ycoord: 2.2690
zcoord: 0.0000
singlebonds: 1

35
type: CHEBI_33250
element: element/4/
xcoord: 4.2310
ycoord: -3.3100
zcoord: 0.0000
singlebonds: 1

36
type: CHEBI_33250
element: element/4/
xcoord: 5.9631
ycoord: 3.3100
zcoord: 0.0000
singlebonds: 1

37
type: CHEBI_33250
element: element/4/
xcoord: 3.1900
ycoord: -0.5369
zcoord: 0.0000
singlebonds: 1

38
type: CHEBI_33250
element: element/4/
xcoord: 7.0369
ycoord: -3.3100
zcoord: 0.0000
singlebonds: 1

39
type: CHEBI_33250
element: element/4/
xcoord: 7.9860
ycoord: 4.5000
zcoord: 0.0000
singlebonds: 1

40
type: CHEBI_33250
element: element/4/
xcoord: 7.3660
ycoord: 5.1200
zcoord: 0.0000
singlebonds: 1

41
type: CHEBI_33250
element: element/4/
xcoord: 6.7460
ycoord: 4.5000
zcoord: 0.0000
singlebonds: 1

42
type: CHEBI_33250
element: element/4/
xcoord: 2.0000
ycoord: 1.4860
zcoord: 0.0000
singlebonds: 1

43
type: CHEBI_33250
element: element/4/
xcoord: 1.3800
ycoord: 0.8660
zcoord: 0.0000
singlebonds: 1

44
type: CHEBI_33250
element: element/4/
xcoord: 2.0000
ycoord: 0.2460
zcoord: 0.0000
singlebonds: 1

45
type: CHEBI_33250
element: element/4/
xcoord: 5.0140
ycoord: -4.5000
zcoord: 0.0000
singlebonds: 1

46
type: CHEBI_33250
element: element/4/
xcoord: 5.6340
ycoord: -5.1200
zcoord: 0.0000
singlebonds: 1

47
type: CHEBI_33250
element: element/4/
xcoord: 6.2540
ycoord: -4.5000
zcoord: 0.0000
singlebonds: 1

1
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/2/

2
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/3/

3
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/4/

4
type: SIO_011118
order: 2
atoms: atom/1/
atoms: atom/5/

5
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/6/

6
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/7/

7
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/8/

8
type: SIO_011118
order: 2
atoms: atom/6/
atoms: atom/12/

9
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/15/

10
type: SIO_011118
order: 2
atoms: atom/7/
atoms: atom/13/

11
type: SIO_011118
order: 1
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atoms: atom/16/

12
type: SIO_011118
order: 2
atoms: atom/8/
atoms: atom/14/

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type: SIO_011118
order: 1
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atoms: atom/17/

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type: SIO_011118
order: 2
atoms: atom/9/
atoms: atom/18/

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type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/21/

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atoms: atom/10/
atoms: atom/19/

18
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atoms: atom/22/

19
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/25/

20
type: SIO_011118
order: 2
atoms: atom/11/
atoms: atom/20/

21
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order: 1
atoms: atom/11/
atoms: atom/23/

22
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/26/

23
type: SIO_011118
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atoms: atom/12/
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24
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order: 1
atoms: atom/12/
atoms: atom/27/

25
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31
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32
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order: 1
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35
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order: 1
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order: 1
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atoms: atom/26/
atoms: atom/47/

Chalk Research Group - SciData JSON-LD
type: source
url: https://scidata.unf.edu

1
type: rights
holder: Chalk Research Group - University of North Florida
license: https://creativecommons.org/licenses/by-nc/4.0/