 |
DUB : Summary
Code 
|
DUB
|
One-letter code 
|
X
|
Molecule name 
|
2,6-dichlorophenol
|
Systematic names 
|
|
Formula 
|
C6 H4 Cl2 O
|
Formal charge 
|
0
|
Molecular weight 
|
163.001 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
Oc1c(Cl)cccc1Cl |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(c(c(c1)Cl)O)Cl |
Canonical SMILES
|
CACTVS |
3.385 |
Oc1c(Cl)cccc1Cl |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(c(c(c1)Cl)O)Cl |
|
IUPAC InChI  | InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H |
IUPAC InChI key  | HOLHYSJJBXSLMV-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count 
|
13 (9 without Hydrogen)
|
Polymer type 
|
Bound ligand
|
Type description 
|
NON-POLYMER
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
|
Defined at 
|
2016-11-03
|
Last modified at 
|
2017-07-07
|
Status 
|
Released
|
Obsoleted 
|
Not Assigned
|
|