EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QY7HLH8V4L
EPA CompTox	DTXSID30865821

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QY7HLH8V4L

EPA CompTox

DTXSID30865821


InChI Key	NTGLQWGMESPVBV-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2N=C(N1CC(O)CO)C
InChI	InChI=1/C12H14N2O3/c1-8-13-11-5-3-2-4-10(11)12(17)14(8)6-9(16)7-15/h2-5,9,15-16H,6-7H2,1H3

InChI Key

NTGLQWGMESPVBV-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2N=C(N1CC(O)CO)C

InChI

InChI=1/C12H14N2O3/c1-8-13-11-5-3-2-4-10(11)12(17)14(8)6-9(16)7-15/h2-5,9,15-16H,6-7H2,1H3

Property Name	Value
Molecular Formula	C12H14N2O3
Molecular Weight	234.1
AlogP	0.06
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	75.35
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H14N2O3

Molecular Weight

234.1

AlogP

0.06

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

75.35

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	36518-02-2
NORMAN SUSDAT
FDA SRS	QY7HLH8V4L
PubChem	64112

Resources

Reference

CAS NUMBER

36518-02-2

NORMAN SUSDAT

FDA SRS

QY7HLH8V4L

PubChem

64112

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

DIPROQUALONE

Structure

Physicochemical Descriptors

Cross References