EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	588K80PEHX

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

588K80PEHX


InChI Key	KLWGWDOTUDKLKT-UHFFFAOYSA-N
Smiles	CC(/C(=NO)/N)Oc1cccc2c1cccc2
InChI	InChI=1S/C13H14N2O2/c1-9(13(14)15-16)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,16H,1H3,(H2,14,15)

InChI Key

KLWGWDOTUDKLKT-UHFFFAOYSA-N

Smiles

CC(/C(=NO)/N)Oc1cccc2c1cccc2

InChI

InChI=1S/C13H14N2O2/c1-9(13(14)15-16)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,16H,1H3,(H2,14,15)

Property Name	Value
Molecular Formula	C13H14N2O2
Molecular Weight	230.11
AlogP	2.56
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	65.34
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H14N2O2

Molecular Weight

230.11

AlogP

2.56

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

65.34

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	57925-64-1
NORMAN SUSDAT
FDA SRS	588K80PEHX
PubChem	5746201
ChemSpider	4590160.0

Resources

Reference

CAS NUMBER

57925-64-1

NORMAN SUSDAT

FDA SRS

588K80PEHX

PubChem

5746201

ChemSpider

4590160.0

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...

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

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References