EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0X3H76N0HY
EPA CompTox	DTXSID80177168

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0X3H76N0HY

EPA CompTox

DTXSID80177168


InChI Key	VKSPIPWLHGKJQO-UHFFFAOYSA-N
Smiles	CCCCc1ccc(nc1)C(=O)N
InChI	InChI=1S/C10H14N2O/c1-2-3-4-8-5-6-9(10(11)13)12-7-8/h5-7H,2-4H2,1H3,(H2,11,13)

InChI Key

VKSPIPWLHGKJQO-UHFFFAOYSA-N

Smiles

CCCCc1ccc(nc1)C(=O)N

InChI

InChI=1S/C10H14N2O/c1-2-3-4-8-5-6-9(10(11)13)12-7-8/h5-7H,2-4H2,1H3,(H2,11,13)

Property Name	Value
Molecular Formula	C10H14N2O1
Molecular Weight	178.11
AlogP	1.52
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	55.98
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H14N2O1

Molecular Weight

178.11

AlogP

1.52

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

55.98

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	22632-06-0
NORMAN SUSDAT
FDA SRS	0X3H76N0HY
PubChem	31447
ChemSpider	29167.0

Resources

Reference

CAS NUMBER

22632-06-0

NORMAN SUSDAT

FDA SRS

0X3H76N0HY

PubChem

31447

ChemSpider

29167.0

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

BUPICOMIDE

Structure

Physicochemical Descriptors

Cross References