EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R909LHN7LQ
EPA CompTox	DTXSID7059068

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R909LHN7LQ

EPA CompTox

DTXSID7059068


InChI Key	VYHNSPUVKZPCDZ-UHFFFAOYSA-N
Smiles	OCCNC(=O)c1c(O)cc2ccccc2c1
InChI	InChI=1S/C13H13NO3/c15-6-5-14-13(17)11-7-9-3-1-2-4-10(9)8-12(11)16/h1-4,7-8,15-16H,5-6H2,(H,14,17)

InChI Key

VYHNSPUVKZPCDZ-UHFFFAOYSA-N

Smiles

OCCNC(=O)c1c(O)cc2ccccc2c1

InChI

InChI=1S/C13H13NO3/c15-6-5-14-13(17)11-7-9-3-1-2-4-10(9)8-12(11)16/h1-4,7-8,15-16H,5-6H2,(H,14,17)

Property Name	Value
Molecular Formula	C13H13N1O3
Molecular Weight	231.09
AlogP	1.84
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	73.05
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H13N1O3

Molecular Weight

231.09

AlogP

1.84

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

73.05

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	92-80-8
NORMAN SUSDAT
FDA SRS	R909LHN7LQ
PubChem	66722
ChemSpider	60088.0

Resources

Reference

CAS NUMBER

92-80-8

NORMAN SUSDAT

FDA SRS

R909LHN7LQ

PubChem

66722

ChemSpider

60088.0

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-(2-HYDROXYETHYL)-

Structure

Physicochemical Descriptors

Cross References