Biophobes

Example of a molecule containing the alert and main chemical structures

Statistical significance^b

Molecules containing alerts

no

Structural alertª

Chemical name/                     main chemical structure

CAS no.

%

total

active

inactive

46

[n]c

Hydralazine/                     nitrogen containing ring structure

86-54-4

100

58

1

57

47

CO

Pravastatin/               hydroxylated compounds in acids

81093-37-0

100

54

3

51

48

cc(=O)c

Benzanthrone/unsaturated oxygen linked to ring structure

82-05-3

100

35

0

35

49

S(=O)=O

Sulfanilamide/                      sulfon compounds

63-74-1

100

37

2

35

50

CCCCCC

Hexyl cinnamic aldehyde/     lineaer saturated carbon structure

101-86-0

100

34

2

32

51

ccn

Quinoline/                         nitrogen in ring structure

91-22-5

100

26

1

25

52

(c(O)cc)o

Quercetin/hydroxylated compounds linked to benzene

117-39-5

100

26

2

24

53

C=N, c=n

Tolazoline/unsaturated nitrogen, carbon in aromatic as well as aliphatic structure

59-98-3

100

23

1

22

54

cc(cC)cc

p-Toluenesulfonamide

70-55-3

100

23

2

21

55

P=O

Trichlorofon/unsaturated phosphor, oxygen linear structure

52-68-6

100

19

0

0

56

ccc(N)cc

1-Naphthylamine, N-phenyl-/     N-phenyl

90-30-2

100

19

2

17

59

 c(C(=O)N)

Flecainide

54143-55-4

100

13

0

13

61

cCc

Ifenprodil

23210-56-2

99.7

12

1

11

64

Cc1ccccc1O

Fenofibrate

49562-28-9

99.2

7

0

7

75

c1(C(c2ccccc2))ccccc1

Benzophenone

119-61-9

75

2

0

2