IUPAC name
2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-(methylsulfonyl)benzoyl]-3-hydroxy-2-cyclohexen-1-one
SMILES
CS(=O)(=O)c1ccc(c(c1OCCC1OCCO1)Cl)C(=O)C1=C(CCCC1=O)O
Compound class
Herbicide
Therapeutic area
Herbicide
Common name
lancotrione
IUPAC name
2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-(methylsulfonyl)benzoyl]-3-hydroxy-2-cyclohexen-1-one
SMILES
CS(=O)(=O)c1ccc(c(c1OCCC1OCCO1)Cl)C(=O)C1=C(CCCC1=O)O
INCHI
InChI=1S/C19H21ClO8S/c1-29(24,25)14-6-5-11(18(23)16-12(21)3-2-4-13(16)22)17(20)19(14)28-8-7-15-26-9-10-27-15/h5-6,15,21H,2-4,7-10H2,1H3
FORMULA
C19H21ClO8S
Common name
lancotrione
IUPAC name
2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-(methylsulfonyl)benzoyl]-3-hydroxy-2-cyclohexen-1-one
Molecular weight
444.883
clogP
3.151
clogS
-4.434
HBond Acceptor
8
HBond Donor
1
Total Polar Surface Area
116.2
Number of Rings
3
Rotatable Bond
7
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00016 | chlorobenzene |
|
c1ccc(cc1)Cl | 0.0718 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00317 | (dihydroxy-λ3-sulfanyl)methane |
|
C[S](O)O | 0.0141 |
| FDBF00519 | 2-methyl-1,3-dioxolane |
|
O1C(OCC1)C | 0.0027 |
| FDBF00534 | 1,3-dioxolane |
|
O1COCC1 | 0.0034 |
| FDBF02866 | 2-chlorophenol |
|
Clc1ccccc1O | 0.0055 |
| FDBF02868 | 1-chloro-2-methoxy-benzene |
|
COc1c(cccc1)Cl | 0.0017 |
| FDBF06280 | 2-chloro-6-methylsulfonylphenol |
|
Oc1c(S(=O)(=O)C)cccc1Cl | 0.0003 |
| FDBF06283 | 2-(1,3-dioxolan-2-yl)ethanol |
|
OCCC1OCCO1 | 0.0003 |
| FDBF06287 | 2-hydroxy-6-oxocyclohexene-1-carbaldehyde |
|
C(=O)C1=C(CCCC1=O)O | 0.0003 |
15 ,
2
