EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00207678

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00207678


InChI Key	PHLODXGIZNXWBL-UHFFFAOYSA-N
Smiles	CC(C)COCCC#N
InChI	InChI=1S/C7H13NO/c1-7(2)6-9-5-3-4-8/h7H,3,5-6H2,1-2H3

InChI Key

PHLODXGIZNXWBL-UHFFFAOYSA-N

Smiles

CC(C)COCCC#N

InChI

InChI=1S/C7H13NO/c1-7(2)6-9-5-3-4-8/h7H,3,5-6H2,1-2H3

Property Name	Value
Molecular Formula	C7H13N1O1
Molecular Weight	127.1
AlogP	1.57
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	33.02
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H13N1O1

Molecular Weight

127.1

AlogP

1.57

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

33.02

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	58936-28-0
NORMAN SUSDAT
PubChem	100890
ChemSpider	91153.0

Resources

Reference

CAS NUMBER

58936-28-0

NORMAN SUSDAT

PubChem

100890

ChemSpider

91153.0

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

3-(2-METHYLPROPOXY)PROPIONONITRILE

Structure

Physicochemical Descriptors

Cross References