EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8KEU3457L4
EPA CompTox	DTXSID8063385

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8KEU3457L4

EPA CompTox

DTXSID8063385


InChI Key	QIHKTBRNOLQDGQ-UHFFFAOYSA-N
Smiles	COc1cc(NC(=O)c2cc3ccccc3cc2O)c(OC)cc1Cl
InChI	InChI=1S/C19H16ClNO4/c1-24-17-10-15(18(25-2)9-14(17)20)21-19(23)13-7-11-5-3-4-6-12(11)8-16(13)22/h3-10,22H,1-2H3,(H,21,23)

InChI Key

QIHKTBRNOLQDGQ-UHFFFAOYSA-N

Smiles

COc1cc(NC(=O)c2cc3ccccc3cc2O)c(OC)cc1Cl

InChI

InChI=1S/C19H16ClNO4/c1-24-17-10-15(18(25-2)9-14(17)20)21-19(23)13-7-11-5-3-4-6-12(11)8-16(13)22/h3-10,22H,1-2H3,(H,21,23)

Property Name	Value
Molecular Formula	C19H16Cl1N1O4
Molecular Weight	357.08
AlogP	4.85
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	71.28
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H16Cl1N1O4

Molecular Weight

357.08

AlogP

4.85

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

71.28

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	4273-92-1
NORMAN SUSDAT
FDA SRS	8KEU3457L4
PubChem	77955
ChemSpider	70345.0

Resources

Reference

CAS NUMBER

4273-92-1

NORMAN SUSDAT

FDA SRS

8KEU3457L4

PubChem

77955

ChemSpider

70345.0

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-

Structure

Physicochemical Descriptors

Cross References