EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8AB20823CK
EPA CompTox	DTXSID4045262

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8AB20823CK

EPA CompTox

DTXSID4045262


InChI Key	NZASCBIBXNPDMH-UHFFFAOYSA-N
Smiles	CCC1(CC)C(=O)NC=CC1=O
InChI	InChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)

InChI Key

NZASCBIBXNPDMH-UHFFFAOYSA-N

Smiles

CCC1(CC)C(=O)NC=CC1=O

InChI

InChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)

Property Name	Value
Molecular Formula	C9H13N1O2
Molecular Weight	167.09
AlogP	1.85
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	49.66
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H13N1O2

Molecular Weight

167.09

AlogP

1.85

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

49.66

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	77-04-3
NORMAN SUSDAT
FDA SRS	8AB20823CK
PubChem	4994
ChemSpider	4820.0

Resources

Reference

CAS NUMBER

77-04-3

NORMAN SUSDAT

FDA SRS

8AB20823CK

PubChem

4994

ChemSpider

4820.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PYRITHYLDIONE

Structure

Physicochemical Descriptors

Cross References