EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MPF9VR4X5R
EPA CompTox	DTXSID6069375

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MPF9VR4X5R

EPA CompTox

DTXSID6069375


InChI Key	MXZMACXOMZKYHJ-UHFFFAOYSA-N
Smiles	CC(C)(C)C(=O)CC#N
InChI	InChI=1S/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H3

InChI Key

MXZMACXOMZKYHJ-UHFFFAOYSA-N

Smiles

CC(C)(C)C(=O)CC#N

InChI

InChI=1S/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H3

Property Name	Value
Molecular Formula	C7H11N1O1
Molecular Weight	125.08
AlogP	1.52
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	40.86
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H11N1O1

Molecular Weight

125.08

AlogP

1.52

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

40.86

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	59997-51-2
NORMAN SUSDAT
FDA SRS	MPF9VR4X5R
PubChem	108871
ChemSpider	97904.0

Resources

Reference

CAS NUMBER

59997-51-2

NORMAN SUSDAT

FDA SRS

MPF9VR4X5R

PubChem

108871

ChemSpider

97904.0

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

PENTANENITRILE, 4,4-DIMETHYL-3-OXO-

Structure

Physicochemical Descriptors

Cross References