EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00429050

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00429050


InChI Key	COPWPECHFWIYSP-UHFFFAOYSA-N
Smiles	CC#CCN1C(=O)C2=CC=CC=C2C1=O
InChI	InChI=1S/C12H9NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-7H,8H2,1H3

InChI Key

COPWPECHFWIYSP-UHFFFAOYSA-N

Smiles

CC#CCN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C12H9NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-7H,8H2,1H3

Property Name	Value
Molecular Formula	C12H9N1O2
Molecular Weight	199.06
AlogP	1.31
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	37.38
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H9N1O2

Molecular Weight

199.06

AlogP

1.31

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

37.38

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	113439-83-1
NORMAN SUSDAT
PubChem	8063352
ChemSpider	6366743.0

Resources

Reference

CAS NUMBER

113439-83-1

NORMAN SUSDAT

PubChem

8063352

ChemSpider

6366743.0

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

N-(2-BUTYNYL)PHTHALIMIDE

Structure

Physicochemical Descriptors

Cross References