EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8V561WAE43
EPA CompTox	DTXSID7059066

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8V561WAE43

EPA CompTox

DTXSID7059066


InChI Key	OHAXNCGNVGGWSO-UHFFFAOYSA-N
Smiles	Oc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1
InChI	InChI=1S/C17H12ClNO2/c18-13-5-7-14(8-6-13)19-17(21)15-9-11-3-1-2-4-12(11)10-16(15)20/h1-10,20H,(H,19,21)

InChI Key

OHAXNCGNVGGWSO-UHFFFAOYSA-N

Smiles

Oc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1

InChI

InChI=1S/C17H12ClNO2/c18-13-5-7-14(8-6-13)19-17(21)15-9-11-3-1-2-4-12(11)10-16(15)20/h1-10,20H,(H,19,21)

Property Name	Value
Molecular Formula	C17H12Cl1N1O2
Molecular Weight	297.06
AlogP	4.45
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	49.33
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H12Cl1N1O2

Molecular Weight

297.06

AlogP

4.45

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

49.33

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	92-78-4
NORMAN SUSDAT
FDA SRS	8V561WAE43
PubChem	66720
ChemSpider	60086.0

Resources

Reference

CAS NUMBER

92-78-4

NORMAN SUSDAT

FDA SRS

8V561WAE43

PubChem

66720

ChemSpider

60086.0

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-CHLOROPHENYL)-3-HYDROXY-

Structure

Physicochemical Descriptors

Cross References