EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5K5YW3Y3C4
EPA CompTox	DTXSID8063888

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5K5YW3Y3C4

EPA CompTox

DTXSID8063888


InChI Key	CUTAMZZNECWJOY-UHFFFAOYSA-N
Smiles	Oc1cc2c(cccc2)cc1C(=O)Nc1cc(Cl)ccc1
InChI	InChI=1S/C17H12ClNO2/c18-13-6-3-7-14(10-13)19-17(21)15-8-11-4-1-2-5-12(11)9-16(15)20/h1-10,20H,(H,19,21)

InChI Key

CUTAMZZNECWJOY-UHFFFAOYSA-N

Smiles

Oc1cc2c(cccc2)cc1C(=O)Nc1cc(Cl)ccc1

InChI

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

Property Name	Value
Molecular Formula	C17H12Cl1N1O2
Molecular Weight	297.06
AlogP	4.84
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	52.82
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H12Cl1N1O2

Molecular Weight

297.06

AlogP

4.84

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

52.82

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	5442-40-0
NORMAN SUSDAT
FDA SRS	5K5YW3Y3C4
PubChem	79513
ChemSpider	71823.0

Resources

Reference

CAS NUMBER

5442-40-0

NORMAN SUSDAT

FDA SRS

5K5YW3Y3C4

PubChem

79513

ChemSpider

71823.0

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-(3-CHLOROPHENYL)-3-HYDROXY-

Structure

Physicochemical Descriptors

Cross References