EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B6LJ3QGC9F
EPA CompTox	DTXSID3067071

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B6LJ3QGC9F

EPA CompTox

DTXSID3067071


InChI Key	XIMFIRVKPMICRK-UHFFFAOYSA-N
Smiles	COc1cc2cc(C(=O)Nc3cc(OC)c(Cl)cc3OC)c(O)cc2cc1
InChI	InChI=1S/C20H18ClNO5/c1-25-13-5-4-11-8-17(23)14(7-12(11)6-13)20(24)22-16-10-18(26-2)15(21)9-19(16)27-3/h4-10,23H,1-3H3,(H,22,24)

InChI Key

XIMFIRVKPMICRK-UHFFFAOYSA-N

Smiles

COc1cc2cc(C(=O)Nc3cc(OC)c(Cl)cc3OC)c(O)cc2cc1

InChI

InChI=1S/C20H18ClNO5/c1-25-13-5-4-11-8-17(23)14(7-12(11)6-13)20(24)22-16-10-18(26-2)15(21)9-19(16)27-3/h4-10,23H,1-3H3,(H,22,24)

Property Name	Value
Molecular Formula	C20H18Cl1N1O5
Molecular Weight	387.09
AlogP	4.86
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	80.51
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H18Cl1N1O5

Molecular Weight

387.09

AlogP

4.86

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

80.51

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	25252-92-0
NORMAN SUSDAT
FDA SRS	B6LJ3QGC9F
PubChem	91358
ChemSpider	82494.0

Resources

Reference

CAS NUMBER

25252-92-0

NORMAN SUSDAT

FDA SRS

B6LJ3QGC9F

PubChem

91358

ChemSpider

82494.0

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...

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Last update: Monday, 3 November 2025

2-NAPHTHALENECARBOXAMIDE, N-(4-CHLORO-2,5-DIMETHOXYPHENYL)-3-HYDROXY-7-METHOXY-

Structure

Physicochemical Descriptors

Cross References