EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NJQ5FL8Q43
EPA CompTox	DTXSID20166152

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NJQ5FL8Q43

EPA CompTox

DTXSID20166152


InChI Key	NQIZDFMZAXUZCZ-UHFFFAOYSA-N
Smiles	CCOC(C(=O)N(C)CCN(C)CCc1ccccc1)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C28H34N2O2/c1-4-32-28(25-16-10-6-11-17-25,26-18-12-7-13-19-26)27(31)30(3)23-22-29(2)21-20-24-14-8-5-9-15-24/h5-19H,4,20-23H2,1-3H3

InChI Key

NQIZDFMZAXUZCZ-UHFFFAOYSA-N

Smiles

CCOC(C(=O)N(C)CCN(C)CCc1ccccc1)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C28H34N2O2/c1-4-32-28(25-16-10-6-11-17-25,26-18-12-7-13-19-26)27(31)30(3)23-22-29(2)21-20-24-14-8-5-9-15-24/h5-19H,4,20-23H2,1-3H3

Property Name	Value
Molecular Formula	C28H34N2O2
Molecular Weight	430.26
AlogP	4.6
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	32.78
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C28H34N2O2

Molecular Weight

430.26

AlogP

4.6

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

32.78

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	15687-16-8
NORMAN SUSDAT
FDA SRS	NJQ5FL8Q43
PubChem	10080
ChemSpider	9680.0

Resources

Reference

CAS NUMBER

15687-16-8

NORMAN SUSDAT

FDA SRS

NJQ5FL8Q43

PubChem

10080

ChemSpider

9680.0

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

CARBIFENE

Structure

Physicochemical Descriptors

Cross References