6. Simple Standalone Chemical Substance Database
International Union of Pure and Applied Chemistry
http://iupac.chemsoc.org/index.html
Atomic weights of the elements 1997
Pure Appl. Chem., 71(8), pp.1593-1607, 1999
National Institute of Standards and Technology (NIST)
http://www.nist.gov/
Physical Reference Data
http://physics.nist.gov/PhysRefData/contents.html
Fundamental Physical Constants
http://physics.nist.gov/cuu/Constants/index.html
ATOMIC MASS DATA CENTER
http://www-csnsm.in2p3.fr/amdc/
WebElements Periodic Table
http://www.shef.ac.uk/~chem/web-elements/
Integrated Spectral Data Base System for Organic Compounds
http://www.aist.go.jp/RIODB/SDBS/menu-e.html
Some Piece of Contents of JST Homepage
http://www.jst.go.jp/EN/TopPage/
6.1. Chemical Abstracts Service (CAS) Registry Number
Chemical Abstracts Service (commercial database)
http://www.cas.org/
The CAS Registry System
http://www.cas.org/EO/regsys.html
Check Digit Verification of CAS Registry Numbers
http://www.cas.org/EO/checkdig.html
A CAS Registry Number includes up to 9 digits which are separated into 3
groups by hyphens. The first part of the number, starting from the left, has up to 6
digits; the second part has 2 digits. The final part consists of a single check digit. The
check digit is developed by following a standard calculation shown below.
The CAS Registry Number may be written in a general form as:
N i  N 4 N 3  N 2 N1  R
in which R represents the check digit and N represents a fundamental sequential
number. The check digit is derived from the following formula
i  N i    4  N 4  3  N 3  2  N 2  1  N1
R
Q
10
10
in which Q represents an integer which is discarded.
For example, RN 107-07-3, the validity is checked as follows:
5  1  4  0  3  7   2  0  1  7   33  3 
10
10
Q = 3 is discarded and R (the check digit) = 3.
ChemFinder (free database)
http://chemfinder.camsoft.com/
6.2.
Simple Chemical Substance Database with Access
Database Table Definition
[Start] – [Program] – [Microsoft Access]
Select “Blank Database”
Save as “example7”.
3
10
[Object] – [Table] – [Design]
Field Name
Data Type
id
Auto number
Identification number
name
Text (255 characters)
Chemical substance name
cas
Text(20 characters)
CAS registry number
structure2d
OLE Object
2D structure
structure3d
OLE Object
3D structure
Save table as “mol”.
Set master key “Ok”.
Double click “mol”.
Enter substance name and CAS registry number.
Open ISIS/Draw
[File] – [Import] – [Molfile], select “example2.mol”.
Select object, [Edit] – [Copy]
Select structure2d field, and [Edit] – [Paste]
Open WebLab ViewerLite
[File] – [Open], and select “example4.mol”
[Edit] – [Copy]
Select structure3d field, and [Edit] – [Paste]
[Object] – [Form], double click “use wizard”
Click “>>”, [Next], select “Table form”, [Next], [Finish]
[Object] – [Form], select “mol”, and [Design]
Click “structure3d” field, click right mouse button, [Property], [OLE size]], select “Zoom”
Double click “mol”