EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	31340R8PVU
EPA CompTox	DTXSID9046281

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

31340R8PVU

EPA CompTox

DTXSID9046281


InChI Key	DEQLGSOHGTZKFB-UHFFFAOYSA-N
Smiles	Cc1n(CCC(O)=O)c2ccccc2c1Cn3ccnc3
InChI	InChI=1S/C16H17N3O2/c1-12-14(10-18-9-7-17-11-18)13-4-2-3-5-15(13)19(12)8-6-16(20)21/h2-5,7,9,11H,6,8,10H2,1H3,(H,20,21)

InChI Key

DEQLGSOHGTZKFB-UHFFFAOYSA-N

Smiles

Cc1n(CCC(O)=O)c2ccccc2c1Cn3ccnc3

InChI

InChI=1S/C16H17N3O2/c1-12-14(10-18-9-7-17-11-18)13-4-2-3-5-15(13)19(12)8-6-16(20)21/h2-5,7,9,11H,6,8,10H2,1H3,(H,20,21)

Property Name	Value
Molecular Formula	C16H17N3O2
Molecular Weight	283.13
AlogP	2.67
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	60.05
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H17N3O2

Molecular Weight

283.13

AlogP

2.67

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

60.05

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	76894-77-4
NORMAN SUSDAT
FDA SRS	31340R8PVU

Resources

Reference

CAS NUMBER

76894-77-4

NORMAN SUSDAT

FDA SRS

31340R8PVU

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

DAZMEGREL

Structure

Physicochemical Descriptors

Cross References