EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OCY3JCT44X
EPA CompTox	DTXSID40885333

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OCY3JCT44X

EPA CompTox

DTXSID40885333


InChI Key	GLNDAGDHSLMOKX-UHFFFAOYSA-N
Smiles	CC1=CC(=O)OC2=CC(N)=CC=C12
InChI	InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3

InChI Key

GLNDAGDHSLMOKX-UHFFFAOYSA-N

Smiles

CC1=CC(=O)OC2=CC(N)=CC=C12

InChI

InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3

Property Name	Value
Molecular Formula	C10H9N1O2
Molecular Weight	175.06
AlogP	1.68
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	56.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H9N1O2

Molecular Weight

175.06

AlogP

1.68

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

56.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	26093-31-2
NORMAN SUSDAT
FDA SRS	OCY3JCT44X
PubChem	92249
ChemSpider	83285.0

Resources

Reference

CAS NUMBER

26093-31-2

NORMAN SUSDAT

FDA SRS

OCY3JCT44X

PubChem

92249

ChemSpider

83285.0

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

2H-1-BENZOPYRAN-2-ONE, 7-AMINO-4-METHYL-

Structure

Physicochemical Descriptors

Cross References