EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FK36BRW8S6
EPA CompTox	DTXSID8064937

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FK36BRW8S6

EPA CompTox

DTXSID8064937


InChI Key	AWOGQGYSUKXISO-UHFFFAOYSA-N
Smiles	OCCN(CCO)C(=O)c1c(O)cc2ccccc2c1
InChI	InChI=1S/C15H17NO4/c17-7-5-16(6-8-18)15(20)13-9-11-3-1-2-4-12(11)10-14(13)19/h1-4,9-10,17-19H,5-8H2

InChI Key

AWOGQGYSUKXISO-UHFFFAOYSA-N

Smiles

OCCN(CCO)C(=O)c1c(O)cc2ccccc2c1

InChI

InChI=1S/C15H17NO4/c17-7-5-16(6-8-18)15(20)13-9-11-3-1-2-4-12(11)10-14(13)19/h1-4,9-10,17-19H,5-8H2

Property Name	Value
Molecular Formula	C15H17N1O4
Molecular Weight	275.12
AlogP	0.97
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	81.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H17N1O4

Molecular Weight

275.12

AlogP

0.97

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

81.0

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	10089-93-7
NORMAN SUSDAT
FDA SRS	FK36BRW8S6
PubChem	82344
ChemSpider	74315.0

Resources

Reference

CAS NUMBER

10089-93-7

NORMAN SUSDAT

FDA SRS

FK36BRW8S6

PubChem

82344

ChemSpider

74315.0

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,N-BIS(2-HYDROXYETHYL)-

Structure

Physicochemical Descriptors

Cross References