EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5KBB37245W
EPA CompTox	DTXSID2059063

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5KBB37245W

EPA CompTox

DTXSID2059063


InChI Key	NXIGDUAONGBUKR-UHFFFAOYSA-N
Smiles	CCOc1ccccc1NC(=O)c1cc2ccccc2cc1O
InChI	InChI=1S/C19H17NO3/c1-2-23-18-10-6-5-9-16(18)20-19(22)15-11-13-7-3-4-8-14(13)12-17(15)21/h3-12,21H,2H2,1H3,(H,20,22)

InChI Key

NXIGDUAONGBUKR-UHFFFAOYSA-N

Smiles

CCOc1ccccc1NC(=O)c1cc2ccccc2cc1O

InChI

InChI=1S/C19H17NO3/c1-2-23-18-10-6-5-9-16(18)20-19(22)15-11-13-7-3-4-8-14(13)12-17(15)21/h3-12,21H,2H2,1H3,(H,20,22)

Property Name	Value
Molecular Formula	C19H17N1O3
Molecular Weight	307.12
AlogP	4.58
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	62.05
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H17N1O3

Molecular Weight

307.12

AlogP

4.58

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

62.05

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	92-74-0
NORMAN SUSDAT
FDA SRS	5KBB37245W
PubChem	66716
ChemSpider	60082.0

Resources

Reference

CAS NUMBER

92-74-0

NORMAN SUSDAT

FDA SRS

5KBB37245W

PubChem

66716

ChemSpider

60082.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-HYDROXY-2-NAPHTHO-O-PHENETIDIDE

Structure

Physicochemical Descriptors

Cross References