EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20579006

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20579006


InChI Key	PTPMVSMJQWEBHQ-UHFFFAOYSA-N
Smiles	CC(C)OCCCn1c(O)c(C#N)c(C)cc1=O
InChI	InChI=1S/C13H18N2O3/c1-9(2)18-6-4-5-15-12(16)7-10(3)11(8-14)13(15)17/h7,9,17H,4-6H2,1-3H3

InChI Key

PTPMVSMJQWEBHQ-UHFFFAOYSA-N

Smiles

CC(C)OCCCn1c(O)c(C#N)c(C)cc1=O

InChI

InChI=1S/C13H18N2O3/c1-9(2)18-6-4-5-15-12(16)7-10(3)11(8-14)13(15)17/h7,9,17H,4-6H2,1-3H3

Property Name	Value
Molecular Formula	C13H18N2O3
Molecular Weight	250.13
AlogP	1.55
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	75.25
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H18N2O3

Molecular Weight

250.13

AlogP

1.55

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

75.25

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	68612-94-2
NORMAN SUSDAT
PubChem	15868916
ChemSpider	45383153.0

Resources

Reference

CAS NUMBER

68612-94-2

NORMAN SUSDAT

PubChem

15868916

ChemSpider

45383153.0

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...

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Last update: Monday, 3 November 2025

2-HYDROXY-4-METHYL-6-OXO-1-{3-[(PROPAN-2-YL)OXY]PROPYL}-1,6-DIHYDROPYRIDINE-3-CARBONITRILE

Structure

Physicochemical Descriptors

Cross References