EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8XQ3JQD4MA
EPA CompTox	DTXSID4063115

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8XQ3JQD4MA

EPA CompTox

DTXSID4063115


InChI Key	NBBZFRCZVJXXHT-UHFFFAOYSA-N
Smiles	Cc1ccc(NC(=O)c2cc3c(cccc3)cc2O)cc1
InChI	InChI=1S/C18H15NO2/c1-12-6-8-15(9-7-12)19-18(21)16-10-13-4-2-3-5-14(13)11-17(16)20/h2-11,20H,1H3,(H,19,21)

InChI Key

NBBZFRCZVJXXHT-UHFFFAOYSA-N

Smiles

Cc1ccc(NC(=O)c2cc3c(cccc3)cc2O)cc1

InChI

InChI=1S/C18H15NO2/c1-12-6-8-15(9-7-12)19-18(21)16-10-13-4-2-3-5-14(13)11-17(16)20/h2-11,20H,1H3,(H,19,21)

Property Name	Value
Molecular Formula	C18H15N1O2
Molecular Weight	277.11
AlogP	4.11
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

C18H15N1O2

Molecular Weight

277.11

AlogP

4.11

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	3651-62-5
NORMAN SUSDAT
FDA SRS	8XQ3JQD4MA
PubChem	77215
ChemSpider	69642.0

Resources

Reference

CAS NUMBER

3651-62-5

NORMAN SUSDAT

FDA SRS

8XQ3JQD4MA

PubChem

77215

ChemSpider

69642.0

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, 3-HYDROXY-N-(4-METHYLPHENYL)-

Structure

Physicochemical Descriptors

Cross References