EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WM58D7C3ZT
EPA CompTox	DTXSID3040227

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WM58D7C3ZT

EPA CompTox

DTXSID3040227


InChI Key	RRRUXBQSQLKHEL-UHFFFAOYSA-N
Smiles	COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1
InChI	InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)

InChI Key

RRRUXBQSQLKHEL-UHFFFAOYSA-N

Smiles

COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1

InChI

InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)

Property Name	Value
Molecular Formula	C18H18Cl2N2O3
Molecular Weight	380.07
AlogP	4.39
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	63.68
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H18Cl2N2O3

Molecular Weight

380.07

AlogP

4.39

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

63.68

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	144035-83-6
NORMAN SUSDAT
FDA SRS	WM58D7C3ZT
PubChem	154575

Resources

Reference

CAS NUMBER

144035-83-6

NORMAN SUSDAT

FDA SRS

WM58D7C3ZT

PubChem

154575

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

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Structure

Physicochemical Descriptors

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