EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0L55QF645F

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0L55QF645F


InChI Key	YEHBJVQSBUTTEW-XLNRJJMWSA-N
Smiles	CC1=CC(=CC(C1=O)=C(NCCCC(N)=O)/c2ccc(Cl)cc2)Cl
InChI	InChI=1S/C18H18Cl2N2O2/c1-11-9-14(20)10-15(18(11)24)17(22-8-2-3-16(21)23)12-4-6-13(19)7-5-12/h4-7,9-10,15H,2-3,8H2,1H3,(H2,21,23)/b22-17-

InChI Key

YEHBJVQSBUTTEW-XLNRJJMWSA-N

Smiles

CC1=CC(=CC(C1=O)=C(NCCCC(N)=O)/c2ccc(Cl)cc2)Cl

InChI

InChI=1S/C18H18Cl2N2O2/c1-11-9-14(20)10-15(18(11)24)17(22-8-2-3-16(21)23)12-4-6-13(19)7-5-12/h4-7,9-10,15H,2-3,8H2,1H3,(H2,21,23)/b22-17-

Property Name	Value
Molecular Formula	C18H18Cl2N2O2
Molecular Weight	364.07
AlogP	4.71
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	73.51
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H18Cl2N2O2

Molecular Weight

364.07

AlogP

4.71

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

73.51

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	86914-11-6
NORMAN SUSDAT
FDA SRS	0L55QF645F

Resources

Reference

CAS NUMBER

86914-11-6

NORMAN SUSDAT

FDA SRS

0L55QF645F

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TOLGABIDE

Structure

Physicochemical Descriptors

Cross References