https://scidata.unf.edu/facet/00013096
generated at: 2022-12-12 22:19:46.257368
version: 2

SciData JSON-LD chemical twin file for 1-nitro-4-phenylbenzene
type: scidataFramework
uid: chalklab_chemtwin_BAJQRLZAPXASRD-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/BAJQRLZAPXASRD-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-nitro-4-phenylbenzene
iupacname: 1-nitro-4-phenylbenzene
formula: C12H9NO2
molweight: 199.2
monoisotopicmass: 199.063
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
inchikey: BAJQRLZAPXASRD-UHFFFAOYSA-N
csmiles: O=N(=O)C=1C=CC(=CC1)C=2C=CC=CC2
ismiles: O=[N+]([O-])c1ccc(-c2ccccc2)cc1
casrn: 92-93-3
pubchem: 7114
chemspider: 21109008
chebi: 82504
chembl: CHEMBL352531
dsstox: DTXSID9041522

descriptor
type: CHEMINF_000123
heavy atom: 15
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 2
h bond donor: 0
rotatable bond: 1
covalent unit: 1
tautomers: 1
aromatic rings: 2
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0002448
chemont: CHEMONTID:0002279
chemont: CHEMONTID:0000041
chemont: CHEMONTID:0000036
chemont: CHEMONTID:0000278
chemont: CHEMONTID:0001508
chemont: CHEMONTID:0003633
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004557
chemont: CHEMONTID:0004612

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

2
type: NCIT C1940
name: Nitrogen
element: obo:CHEBI_25555

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: 2.0000
ycoord: -3.2500
zcoord: 0.0000
singlebonds: 1
charge: -1

2
type: CHEBI_33250
element: element/1/
xcoord: 3.7320
ycoord: -3.2500
zcoord: 0.0000
doublebonds: 1

3
type: CHEBI_33250
element: element/2/
xcoord: 2.8660
ycoord: -2.7500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1
charge: 1

4
type: CHEBI_33250
element: element/3/
xcoord: 2.8660
ycoord: 0.2500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

5
type: CHEBI_33250
element: element/3/
xcoord: 2.8660
ycoord: 1.2500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

6
type: CHEBI_33250
element: element/3/
xcoord: 2.0000
ycoord: -0.2500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

7
type: CHEBI_33250
element: element/3/
xcoord: 3.7320
ycoord: -0.2500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

8
type: CHEBI_33250
element: element/3/
xcoord: 3.7320
ycoord: 1.7500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

9
type: CHEBI_33250
element: element/3/
xcoord: 2.0000
ycoord: 1.7500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

10
type: CHEBI_33250
element: element/3/
xcoord: 2.8660
ycoord: -1.7500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

11
type: CHEBI_33250
element: element/3/
xcoord: 2.0000
ycoord: -1.2500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

12
type: CHEBI_33250
element: element/3/
xcoord: 3.7320
ycoord: -1.2500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

13
type: CHEBI_33250
element: element/3/
xcoord: 3.7320
ycoord: 2.7500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

14
type: CHEBI_33250
element: element/3/
xcoord: 2.0000
ycoord: 2.7500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

15
type: CHEBI_33250
element: element/3/
xcoord: 2.8660
ycoord: 3.2500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

16
type: CHEBI_33250
element: element/4/
xcoord: 1.4631
ycoord: 0.0600
zcoord: 0.0000
singlebonds: 1

17
type: CHEBI_33250
element: element/4/
xcoord: 4.2690
ycoord: 0.0600
zcoord: 0.0000
singlebonds: 1

18
type: CHEBI_33250
element: element/4/
xcoord: 4.2690
ycoord: 1.4400
zcoord: 0.0000
singlebonds: 1

19
type: CHEBI_33250
element: element/4/
xcoord: 1.4631
ycoord: 1.4400
zcoord: 0.0000
singlebonds: 1

20
type: CHEBI_33250
element: element/4/
xcoord: 1.4631
ycoord: -1.5600
zcoord: 0.0000
singlebonds: 1

21
type: CHEBI_33250
element: element/4/
xcoord: 4.2690
ycoord: -1.5600
zcoord: 0.0000
singlebonds: 1

22
type: CHEBI_33250
element: element/4/
xcoord: 4.2690
ycoord: 3.0600
zcoord: 0.0000
singlebonds: 1

23
type: CHEBI_33250
element: element/4/
xcoord: 1.4631
ycoord: 3.0600
zcoord: 0.0000
singlebonds: 1

24
type: CHEBI_33250
element: element/4/
xcoord: 2.8660
ycoord: 3.8700
zcoord: 0.0000
singlebonds: 1

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

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

3
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/10/

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

5
type: SIO_011118
order: 2
atoms: atom/4/
atoms: atom/6/

6
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/7/

7
type: SIO_011118
order: 2
atoms: atom/5/
atoms: atom/8/

8
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/9/

9
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/11/

10
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/16/

11
type: SIO_011118
order: 2
atoms: atom/7/
atoms: atom/12/

12
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/17/

13
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/13/

14
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/18/

15
type: SIO_011118
order: 2
atoms: atom/9/
atoms: atom/14/

16
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/19/

17
type: SIO_011118
order: 2
atoms: atom/10/
atoms: atom/11/

18
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/12/

19
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/20/

20
type: SIO_011118
order: 1
atoms: atom/12/
atoms: atom/21/

21
type: SIO_011118
order: 2
atoms: atom/13/
atoms: atom/15/

22
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/22/

23
type: SIO_011118
order: 1
atoms: atom/14/
atoms: atom/15/

24
type: SIO_011118
order: 1
atoms: atom/14/
atoms: atom/23/

25
type: SIO_011118
order: 1
atoms: atom/15/
atoms: atom/24/

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/