Chemistry Reference
In-Depth Information
Table 2.2
epa.compound Table,
Revised to Use Unique Compound id Column
Name
Formula
MW
cid
MP
Formaldehyde
CH
2
O
30.03
1
−92
Guanidine hydrochloride
CH
6
ClN
3
95.53
2
182.3
Dexamethasone
C
22
H
29
FO
5
392.47
3
262
Cortisone acetate
C
23
H
30
O
6
402.49
4
222
Phenobarbital
C
12
H
12
N
2
O
3
232.24
5
174
Oxyphenonium bromide
C
21
H
34
BrNO
3
428.41
6
191.5
Metharbital
C
9
H
14
N
2
O
3
198.22
7
150.5
Mesantoin
C
12
H
14
N
2
O
2
218.26
8
135
Meperidine
C
15
H
22
ClNO
2
283.80
9
187.5
Vitamin D2
C
28
H
44
O
396.66
10
116.5
Table 2.3
epa.logP Table
Using Unique Compound id
Related to epa.compound Table
Temp
cid
logP
Method
25
1
0.35
exp
40
1
0.73
exp
1
0.55
theory
1
-0.11
theory
25
5
1.47
exp
25
6
0.17
exp
25
7
1.15
exp
7
1.2
theory
original table? It might be possible to use the name column, requiring
adding a name column to the logP table as well. Typically, a new column is
added to each table containing a unique and arbitrary integer to establish
the connection or relationship between the tables. In this case, the column
could be called simply cid for compound id. The resulting tables are like
Table 2.2 and Table 2.3.
Using a separate table to store logP information allows new values
to be added as new rows in the logP table rather than as new columns in
the original table. If one compound becomes particularly interesting and
multiple measurements are made, these are easily stored in the logP table.
Even hundreds or thousands of measurements of logP for one compound
are no problem.
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