https://scidata.unf.edu/facet/00012476
generated at: 2022-12-12 19:56:33.748478
version: 2

SciData JSON-LD chemical twin file for 2,2,5,5-tetrachloro-7-(chloromethyl)-1-(dichloromethyl)-7-methylbicyclo[2.2.1]heptane
type: scidataFramework
uid: chalklab_chemtwin_JTMNGMQLCUWCSC-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/JTMNGMQLCUWCSC-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_23116
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: 2,2,5,5-tetrachloro-7-(chloromethyl)-1-(dichloromethyl)-7-methylbicyclo[2.2.1]heptane
iupacname: 2,2,5,5-tetrachloro-7-(chloromethyl)-1-(dichloromethyl)-7-methylbicyclo[2.2.1]heptane
formula: C10H11Cl7
molweight: 379.4
monoisotopicmass: 375.868
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C10H11Cl7/c1-7(4-11)5-2-10(16,17)8(7,6(12)13)3-9(5,14)15/h5-6H,2-4H2,1H3
inchikey: JTMNGMQLCUWCSC-UHFFFAOYSA-N
pubchem: 14970453
dsstox: DTXSID90874070

descriptor
type: CHEMINF_000123
heavy atom: 17
atom chiral: 3
bond chiral: 0
isotope atom: 0
h bond acceptor: 0
h bond donor: 0
rotatable bond: 2
covalent unit: 1
tautomers: -1

1
type: NCIT C1940
name: Chlorine
element: obo:CHEBI_23116

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: 5.9908
ycoord: -2.3417
zcoord: 0.0000
singlebonds: 1

2
type: CHEBI_33250
element: element/1/
xcoord: 7.0088
ycoord: -1.7539
zcoord: 0.0000
singlebonds: 1

3
type: CHEBI_33250
element: element/1/
xcoord: 2.0000
ycoord: -0.6815
zcoord: 0.0000
singlebonds: 1

4
type: CHEBI_33250
element: element/1/
xcoord: 2.4968
ycoord: 0.3839
zcoord: 0.0000
singlebonds: 1

5
type: CHEBI_33250
element: element/1/
xcoord: 5.1446
ycoord: -2.5114
zcoord: 0.0000
singlebonds: 1

6
type: CHEBI_33250
element: element/1/
xcoord: 3.4716
ycoord: -2.0631
zcoord: 0.0000
singlebonds: 1

7
type: CHEBI_33250
element: element/1/
xcoord: 5.2366
ycoord: 2.5114
zcoord: 0.0000
singlebonds: 1

8
type: CHEBI_33250
element: element/2/
xcoord: 6.0953
ycoord: -1.3472
zcoord: 0.0000
singlebonds: 4

9
type: CHEBI_33250
element: element/2/
xcoord: 3.3236
ycoord: -1.4304
zcoord: 0.0000
singlebonds: 4

10
type: CHEBI_33250
element: element/2/
xcoord: 6.3541
ycoord: -0.3813
zcoord: 0.0000
singlebonds: 4

11
type: CHEBI_33250
element: element/2/
xcoord: 2.9816
ycoord: -0.4907
zcoord: 0.0000
singlebonds: 4

12
type: CHEBI_33250
element: element/2/
xcoord: 4.4375
ycoord: -1.8043
zcoord: 0.0000
singlebonds: 4

13
type: CHEBI_33250
element: element/2/
xcoord: 4.3231
ycoord: 2.1047
zcoord: 0.0000
singlebonds: 4

14
type: CHEBI_33250
element: element/2/
xcoord: 3.3050
ycoord: 1.5169
zcoord: 0.0000
singlebonds: 4

15
type: CHEBI_33250
element: element/3/
xcoord: 4.9411
ycoord: -0.4923
zcoord: 0.0000
singlebonds: 4

16
type: CHEBI_33250
element: element/3/
xcoord: 2.7452
ycoord: -1.6537
zcoord: 0.0000
singlebonds: 4

17
type: CHEBI_33250
element: element/3/
xcoord: 3.5581
ycoord: -2.0044
zcoord: 0.0000
singlebonds: 4

18
type: CHEBI_33250
element: element/3/
xcoord: 6.9481
ycoord: -0.5591
zcoord: 0.0000
singlebonds: 1

19
type: CHEBI_33250
element: element/3/
xcoord: 6.5490
ycoord: 0.2073
zcoord: 0.0000
singlebonds: 1

20
type: CHEBI_33250
element: element/3/
xcoord: 4.2771
ycoord: -2.4032
zcoord: 0.0000
singlebonds: 1

21
type: CHEBI_33250
element: element/3/
xcoord: 4.1731
ycoord: 2.7063
zcoord: 0.0000
singlebonds: 1

22
type: CHEBI_33250
element: element/3/
xcoord: 3.7046
ycoord: 2.0614
zcoord: 0.0000
singlebonds: 1

23
type: CHEBI_33250
element: element/3/
xcoord: 3.5572
ycoord: 2.0833
zcoord: 0.0000
singlebonds: 1

24
type: CHEBI_33250
element: element/3/
xcoord: 2.7386
ycoord: 1.7691
zcoord: 0.0000
singlebonds: 1

25
type: CHEBI_33250
element: element/3/
xcoord: 3.0528
ycoord: 0.9505
zcoord: 0.0000
singlebonds: 1

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

2
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/11/

3
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/14/

4
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/14/

5
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/15/

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

7
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/16/

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

9
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/11/

10
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/12/

11
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/15/

12
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/10/

13
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/16/

14
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/17/

15
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/13/

16
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/14/

17
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/18/

18
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/13/

19
type: SIO_011118
order: 1
atoms: atom/12/
atoms: atom/14/

20
type: SIO_011118
order: 1
atoms: atom/12/
atoms: atom/19/

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

22
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/21/

23
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/22/

24
type: SIO_011118
order: 1
atoms: atom/15/
atoms: atom/23/

25
type: SIO_011118
order: 1
atoms: atom/16/
atoms: atom/24/

26
type: SIO_011118
order: 1
atoms: atom/16/
atoms: atom/25/

27
type: SIO_011118
order: 1
atoms: atom/17/
atoms: atom/26/

28
type: SIO_011118
order: 1
atoms: atom/17/
atoms: atom/27/

29
type: SIO_011118
order: 1
atoms: atom/17/
atoms: atom/28/

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/