EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KM4654RA6W
EPA CompTox	DTXSID90159894

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KM4654RA6W

EPA CompTox

DTXSID90159894


InChI Key	XVBCWIBXVAJLPL-UHFFFAOYSA-N
Smiles	CCCC(C)(COC(=O)c1cnccc1)COC(=O)c1cccnc1
InChI	InChI=1S/C19H22N2O4/c1-3-8-19(2,13-24-17(22)15-6-4-9-20-11-15)14-25-18(23)16-7-5-10-21-12-16/h4-7,9-12H,3,8,13-14H2,1-2H3

InChI Key

XVBCWIBXVAJLPL-UHFFFAOYSA-N

Smiles

CCCC(C)(COC(=O)c1cnccc1)COC(=O)c1cccnc1

InChI

InChI=1S/C19H22N2O4/c1-3-8-19(2,13-24-17(22)15-6-4-9-20-11-15)14-25-18(23)16-7-5-10-21-12-16/h4-7,9-12H,3,8,13-14H2,1-2H3

Property Name	Value
Molecular Formula	C19H22N2O4
Molecular Weight	342.16
AlogP	3.3
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	78.38
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H22N2O4

Molecular Weight

342.16

AlogP

3.3

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

78.38

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	13671-63-1
NORMAN SUSDAT
FDA SRS	KM4654RA6W
PubChem	83644
ChemSpider	75387.0

Resources

Reference

CAS NUMBER

13671-63-1

NORMAN SUSDAT

FDA SRS

KM4654RA6W

PubChem

83644

ChemSpider

75387.0

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-METHYL-2-PROPYLPROPANE-1,3-DIYL DINICOTINATE

Structure

Physicochemical Descriptors

Cross References