https://scidata.unf.edu/facet/00011011
generated at: 2022-12-12 15:57:31.156265
version: 2

SciData JSON-LD chemical twin file for 1-(furan-2-yl)ethanone
type: scidataFramework
uid: chalklab_chemtwin_IEMMBWWQXVXBEU-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/IEMMBWWQXVXBEU-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_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-(furan-2-yl)ethanone
iupacname: 1-(furan-2-yl)ethanone
formula: C6H6O2
molweight: 110.11
monoisotopicmass: 110.037
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
inchikey: IEMMBWWQXVXBEU-UHFFFAOYSA-N
csmiles: O=C(C=1OC=CC1)C
ismiles: CC(=O)C1=CC=CO1
casrn: 1192-62-7
pubchem: 14505
chemspider: 13849
chebi: 59983
reaxys: 107909
dsstox: DTXSID0051601
gmelin: 50073

descriptor
type: CHEMINF_000123
heavy atom: 8
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 2
h bond donor: 0
rotatable bond: 1
covalent unit: 1
tautomers: 2
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0004603
chemont: CHEMONTID:0000323
chemont: CHEMONTID:0001831
chemont: CHEMONTID:0000118
chemont: CHEMONTID:0003670
chemont: CHEMONTID:0003671
chemont: CHEMONTID:0000076
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004140
chemont: CHEMONTID:0004144
chemont: CHEMONTID:0004150

1
type: NCIT C1940
name: Oxygen
element: obo:CHEBI_25805

2
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

3
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

1
type: CHEBI_33250
element: element/1/
xcoord: 2.8090
ycoord: -0.4197
zcoord: 0.0000
singlebonds: 2

2
type: CHEBI_33250
element: element/1/
xcoord: 5.3122
ycoord: 0.5282
zcoord: 0.0000
doublebonds: 1

3
type: CHEBI_33250
element: element/2/
xcoord: 3.6180
ycoord: 0.1681
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

4
type: CHEBI_33250
element: element/2/
xcoord: 3.3090
ycoord: 1.1191
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

5
type: CHEBI_33250
element: element/2/
xcoord: 4.5691
ycoord: -0.1410
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

6
type: CHEBI_33250
element: element/2/
xcoord: 2.3090
ycoord: 1.1191
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

7
type: CHEBI_33250
element: element/2/
xcoord: 4.7770
ycoord: -1.1191
zcoord: 0.0000
singlebonds: 4

8
type: CHEBI_33250
element: element/2/
xcoord: 2.0000
ycoord: 0.1681
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

9
type: CHEBI_33250
element: element/3/
xcoord: 3.6734
ycoord: 1.6207
zcoord: 0.0000
singlebonds: 1

10
type: CHEBI_33250
element: element/3/
xcoord: 1.9446
ycoord: 1.6207
zcoord: 0.0000
singlebonds: 1

11
type: CHEBI_33250
element: element/3/
xcoord: 4.1706
ycoord: -1.2480
zcoord: 0.0000
singlebonds: 1

12
type: CHEBI_33250
element: element/3/
xcoord: 4.9059
ycoord: -1.7256
zcoord: 0.0000
singlebonds: 1

13
type: CHEBI_33250
element: element/3/
xcoord: 5.3834
ycoord: -0.9902
zcoord: 0.0000
singlebonds: 1

14
type: CHEBI_33250
element: element/3/
xcoord: 1.4103
ycoord: -0.0235
zcoord: 0.0000
singlebonds: 1

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

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

3
type: SIO_011118
order: 2
atoms: atom/2/
atoms: atom/5/

4
type: SIO_011118
order: 2
atoms: atom/3/
atoms: atom/4/

5
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/5/

6
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/6/

7
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/9/

8
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/7/

9
type: SIO_011118
order: 2
atoms: atom/6/
atoms: atom/8/

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

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

12
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/12/

13
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/13/

14
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/14/

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/