https://scidata.unf.edu/facet/00011485
generated at: 2022-12-12 17:37:22.462014
version: 2

SciData JSON-LD chemical twin file for 1,1,2,2,3,3-hexafluoro-1-methoxypropane
type: scidataFramework
uid: chalklab_chemtwin_CMRJNALMNDBXQC-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/CMRJNALMNDBXQC-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_24061
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: 1,1,2,2,3,3-hexafluoro-1-methoxypropane
iupacname: 1,1,2,2,3,3-hexafluoro-1-methoxypropane
formula: C4H4F6O
molweight: 182.06
monoisotopicmass: 182.017
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C4H4F6O/c1-11-4(9,10)3(7,8)2(5)6/h2H,1H3
inchikey: CMRJNALMNDBXQC-UHFFFAOYSA-N
csmiles: COC(C(C(F)F)(F)F)(F)F
ismiles: COC(C(C(F)F)(F)F)(F)F
casrn: 160620-20-2
pubchem: 22178541
dsstox: DTXSID30623281

descriptor
type: CHEMINF_000123
heavy atom: 11
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 7
h bond donor: 0
rotatable bond: 3
covalent unit: 1
tautomers: -1
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0004603
chemont: CHEMONTID:0000323
chemont: CHEMONTID:0000254
chemont: CHEMONTID:0001167
chemont: CHEMONTID:0001027
chemont: CHEMONTID:0001517
chemont: CHEMONTID:0004150

1
type: NCIT C1940
name: Fluorine
element: obo:CHEBI_24061

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: 3.2320
ycoord: 0.9330
zcoord: 0.0000
singlebonds: 1

2
type: CHEBI_33250
element: element/1/
xcoord: 4.2320
ycoord: -0.7990
zcoord: 0.0000
singlebonds: 1

3
type: CHEBI_33250
element: element/1/
xcoord: 4.0981
ycoord: 1.4330
zcoord: 0.0000
singlebonds: 1

4
type: CHEBI_33250
element: element/1/
xcoord: 5.0981
ycoord: -0.2990
zcoord: 0.0000
singlebonds: 1

5
type: CHEBI_33250
element: element/1/
xcoord: 2.0000
ycoord: 0.0670
zcoord: 0.0000
singlebonds: 1

6
type: CHEBI_33250
element: element/1/
xcoord: 2.8660
ycoord: -1.4330
zcoord: 0.0000
singlebonds: 1

7
type: CHEBI_33250
element: element/2/
xcoord: 5.4641
ycoord: 1.0670
zcoord: 0.0000
singlebonds: 2

8
type: CHEBI_33250
element: element/3/
xcoord: 3.7320
ycoord: 0.0670
zcoord: 0.0000
singlebonds: 4

9
type: CHEBI_33250
element: element/3/
xcoord: 4.5981
ycoord: 0.5670
zcoord: 0.0000
singlebonds: 4

10
type: CHEBI_33250
element: element/3/
xcoord: 2.8660
ycoord: -0.4330
zcoord: 0.0000
singlebonds: 4

11
type: CHEBI_33250
element: element/3/
xcoord: 6.3301
ycoord: 0.5670
zcoord: 0.0000
singlebonds: 4

12
type: CHEBI_33250
element: element/4/
xcoord: 2.8660
ycoord: 0.1870
zcoord: 0.0000
singlebonds: 1

13
type: CHEBI_33250
element: element/4/
xcoord: 6.0201
ycoord: 0.0301
zcoord: 0.0000
singlebonds: 1

14
type: CHEBI_33250
element: element/4/
xcoord: 6.8671
ycoord: 0.2570
zcoord: 0.0000
singlebonds: 1

15
type: CHEBI_33250
element: element/4/
xcoord: 6.6401
ycoord: 1.1039
zcoord: 0.0000
singlebonds: 1

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

2
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/8/

3
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/9/

4
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/9/

5
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/10/

6
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/10/

7
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/9/

8
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/11/

9
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/9/

10
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/10/

11
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/12/

12
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/13/

13
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/14/

14
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/15/

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/