EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QU4S9LKB9E
EPA CompTox	DTXSID1059654

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QU4S9LKB9E

EPA CompTox

DTXSID1059654


InChI Key	XZOACPDZZYNJER-UHFFFAOYSA-N
Smiles	Cc1ccc(Cl)cc1NC(=O)c1cc2ccccc2cc1O
InChI	InChI=1S/C18H14ClNO2/c1-11-6-7-14(19)10-16(11)20-18(22)15-8-12-4-2-3-5-13(12)9-17(15)21/h2-10,21H,1H3,(H,20,22)

InChI Key

XZOACPDZZYNJER-UHFFFAOYSA-N

Smiles

Cc1ccc(Cl)cc1NC(=O)c1cc2ccccc2cc1O

InChI

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

Property Name	Value
Molecular Formula	C18H14Cl1N1O2
Molecular Weight	311.07
AlogP	5.14
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	52.82
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H14Cl1N1O2

Molecular Weight

311.07

AlogP

5.14

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

52.82

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	135-63-7
NORMAN SUSDAT
FDA SRS	QU4S9LKB9E
PubChem	67275
ChemSpider	60607.0

Resources

Reference

CAS NUMBER

135-63-7

NORMAN SUSDAT

FDA SRS

QU4S9LKB9E

PubChem

67275

ChemSpider

60607.0

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-(5-CHLORO-2-METHYLPHENYL)-3-HYDROXY-

Structure

Physicochemical Descriptors

Cross References