EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2NQN80556Q
EPA CompTox	DTXSID50894870

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2NQN80556Q

EPA CompTox

DTXSID50894870


InChI Key	RHVPEFQDYMMNSY-UHFFFAOYSA-N
Smiles	OC=1C=CC2=C(C1)NC=3C(=NCCC23)C
InChI	InChI=1/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3

InChI Key

RHVPEFQDYMMNSY-UHFFFAOYSA-N

Smiles

OC=1C=CC2=C(C1)NC=3C(=NCCC23)C

InChI

InChI=1/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3

Property Name	Value
Molecular Formula	C12H12N2O
Molecular Weight	200.09
AlogP	2.24
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	48.38
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H12N2O

Molecular Weight

200.09

AlogP

2.24

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

48.38

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	525-57-5
NORMAN SUSDAT
FDA SRS	2NQN80556Q
PubChem	3565

Resources

Reference

CAS NUMBER

525-57-5

NORMAN SUSDAT

FDA SRS

2NQN80556Q

PubChem

3565

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

HARMALOL

Structure

Physicochemical Descriptors

Cross References