General
Preferred name
CATECHOL
Synonyms
Pyrocatechol ()
1,2-Dihydroxybenzene ()
P&D ID
PD002773
CAS
12385-08-9
120-80-9
Tags
covalent binder
drug candidate
natural product
available
Drug indication
Discovery agent
Drug Status
experimental
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Carcinogen; causes DNA strand breakage (LOPAC library)
Cell lines
1
Organisms
2
Compound Sets
7
Cayman Chemical Bioactives
34791
CovalentInDB
CI005252
CovBinderInPDB
CBR006422
DrugBank
DB02232
DrugMAP
DML0YEK
DrugMatrix
LOPAC library
External IDs
45
Properties
(calculated by RDKit )
Molecular Weight
110.04
Hydrogen Bond Acceptors
2
Hydrogen Bond Donors
2
Rotatable Bonds
0
Ring Count
1
Aromatic Ring Count
1
cLogP
1.1
TPSA
40.46
Fraction CSP3
0.0
Chiral centers
0.0
Largest ring
6.0
QED
0.49
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Target
hydroxyl radical (OH) scavenging activity
Source data