EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P13OO3FPZB
EPA CompTox	DTXSID50151516

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P13OO3FPZB

EPA CompTox

DTXSID50151516


InChI Key	PGVXBSSEVQUMQM-UHFFFAOYSA-N
Smiles	OCc1cccc(Cc2[nH]cnc2)c1O
InChI	InChI=1S/C11H12N2O2/c14-6-9-3-1-2-8(11(9)15)4-10-5-12-7-13-10/h1-3,5,7,14-15H,4,6H2,(H,12,13)

InChI Key

PGVXBSSEVQUMQM-UHFFFAOYSA-N

Smiles

OCc1cccc(Cc2[nH]cnc2)c1O

InChI

InChI=1S/C11H12N2O2/c14-6-9-3-1-2-8(11(9)15)4-10-5-12-7-13-10/h1-3,5,7,14-15H,4,6H2,(H,12,13)

Property Name	Value
Molecular Formula	C11H12N2O2
Molecular Weight	204.09
AlogP	1.2
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	69.14
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H12N2O2

Molecular Weight

204.09

AlogP

1.2

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

69.14

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	116795-97-2
NORMAN SUSDAT
FDA SRS	P13OO3FPZB

Resources

Reference

CAS NUMBER

116795-97-2

NORMAN SUSDAT

FDA SRS

P13OO3FPZB

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

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Structure

Physicochemical Descriptors

Cross References