EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3P5BHY5UDZ
EPA CompTox	DTXSID2059065

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3P5BHY5UDZ

EPA CompTox

DTXSID2059065


InChI Key	PSRNXESQSJEQMN-UHFFFAOYSA-N
Smiles	Cc1c(NC(=O)c2c(O)cc3ccccc3c2)ccc(Cl)c1
InChI	InChI=1S/C18H14ClNO2/c1-11-8-14(19)6-7-16(11)20-18(22)15-9-12-4-2-3-5-13(12)10-17(15)21/h2-10,21H,1H3,(H,20,22)

InChI Key

PSRNXESQSJEQMN-UHFFFAOYSA-N

Smiles

Cc1c(NC(=O)c2c(O)cc3ccccc3c2)ccc(Cl)c1

InChI

InChI=1S/C18H14ClNO2/c1-11-8-14(19)6-7-16(11)20-18(22)15-9-12-4-2-3-5-13(12)10-17(15)21/h2-10,21H,1H3,(H,20,22)

Property Name	Value
Molecular Formula	C18H14Cl1N1O2
Molecular Weight	311.07
AlogP	4.76
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	49.33
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H14Cl1N1O2

Molecular Weight

311.07

AlogP

4.76

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

49.33

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	92-76-2
NORMAN SUSDAT
FDA SRS	3P5BHY5UDZ
PubChem	66718
ChemSpider	60084.0

Resources

Reference

CAS NUMBER

92-76-2

NORMAN SUSDAT

FDA SRS

3P5BHY5UDZ

PubChem

66718

ChemSpider

60084.0

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-METHYLPHENYL)-3-HYDROXY-

Structure

Physicochemical Descriptors

Cross References