EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PJ3W002VVZ
EPA CompTox	DTXSID70181855

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PJ3W002VVZ

EPA CompTox

DTXSID70181855


InChI Key	VNKDDFRRCCZWOU-UHFFFAOYSA-N
Smiles	Oc1ccc2ccccc2c1CN1CCOCC1
InChI	InChI=1S/C15H17NO2/c17-15-6-5-12-3-1-2-4-13(12)14(15)11-16-7-9-18-10-8-16/h1-6,17H,7-11H2

InChI Key

VNKDDFRRCCZWOU-UHFFFAOYSA-N

Smiles

Oc1ccc2ccccc2c1CN1CCOCC1

InChI

InChI=1S/C15H17NO2/c17-15-6-5-12-3-1-2-4-13(12)14(15)11-16-7-9-18-10-8-16/h1-6,17H,7-11H2

Property Name	Value
Molecular Formula	C15H17N1O2
Molecular Weight	243.13
AlogP	2.38
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.7
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H17N1O2

Molecular Weight

243.13

AlogP

2.38

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.7

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	27438-39-7
NORMAN SUSDAT
FDA SRS	PJ3W002VVZ
PubChem	33839
ChemSpider	31189.0

Resources

Reference

CAS NUMBER

27438-39-7

NORMAN SUSDAT

FDA SRS

PJ3W002VVZ

PubChem

33839

ChemSpider

31189.0

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

2-NAPHTHOL, 1-(MORPHOLINOMETHYL)-

Structure

Physicochemical Descriptors

Cross References