U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula 6Al.3BO3.3Fe.Na.O18Si6.4HO
Molecular Weight 1053.373
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SCHORL TOURMALINE

SMILES

[OH-].[OH-].[OH-].[OH-].[Na+].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Fe++].[Fe++].[Fe++].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-][Si]1([O-])O[Si]([O-])([O-])O[Si]([O-])([O-])O[Si]([O-])([O-])O[Si]([O-])([O-])O[Si]([O-])([O-])O1

InChI

InChIKey=IDIJOAIHTRIPRC-UHFFFAOYSA-J
InChI=1S/6Al.3BO3.3Fe.Na.O18Si6.4H2O/c;;;;;;3*2-1(3)4;;;;;1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19;;;;/h;;;;;;;;;;;;;;4*1H2/q6*+3;3*-3;3*+2;+1;-12;;;;/p-4

HIDE SMILES / InChI

Molecular Formula HO
Molecular Weight 17.0073
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula Fe
Molecular Weight 55.845
Charge 2
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula Al
Molecular Weight 26.9815
Charge 3
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula O18Si6
Molecular Weight 456.5022
Charge -12
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula BO3
Molecular Weight 58.809
Charge -3
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 05:16:47 GMT 2023
Edited
by admin
on Sat Dec 16 05:16:47 GMT 2023
Record UNII
173O8XLY6T
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
SCHORL TOURMALINE
Common Name English
SCHORL (NA(AL6FE3(BO3)3(OH)4(SIO3)6))
Common Name English
SCHORL
Common Name English
SCHORLITE
Common Name English
A-2010
Common Name English
Code System Code Type Description
CAS
12424-45-2
Created by admin on Sat Dec 16 05:16:47 GMT 2023 , Edited by admin on Sat Dec 16 05:16:47 GMT 2023
PRIMARY
EPA CompTox
DTXSID00154254
Created by admin on Sat Dec 16 05:16:47 GMT 2023 , Edited by admin on Sat Dec 16 05:16:47 GMT 2023
PRIMARY
FDA UNII
173O8XLY6T
Created by admin on Sat Dec 16 05:16:47 GMT 2023 , Edited by admin on Sat Dec 16 05:16:47 GMT 2023
PRIMARY
PUBCHEM
71586954
Created by admin on Sat Dec 16 05:16:47 GMT 2023 , Edited by admin on Sat Dec 16 05:16:47 GMT 2023
PRIMARY
RXCUI
1420979
Created by admin on Sat Dec 16 05:16:47 GMT 2023 , Edited by admin on Sat Dec 16 05:16:47 GMT 2023
PRIMARY RxNorm
DAILYMED
173O8XLY6T
Created by admin on Sat Dec 16 05:16:47 GMT 2023 , Edited by admin on Sat Dec 16 05:16:47 GMT 2023
PRIMARY