EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MX0B07OP8M
EPA CompTox	DTXSID40161164

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MX0B07OP8M

EPA CompTox

DTXSID40161164


InChI Key	XVWQQNARVMHZBP-UHFFFAOYSA-N
Smiles	CN(CCc1ccccc1)CCc1ccccc1
InChI	InChI=1S/C17H21N/c1-18(14-12-16-8-4-2-5-9-16)15-13-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3

InChI Key

XVWQQNARVMHZBP-UHFFFAOYSA-N

Smiles

CN(CCc1ccccc1)CCc1ccccc1

InChI

InChI=1S/C17H21N/c1-18(14-12-16-8-4-2-5-9-16)15-13-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3

Property Name	Value
Molecular Formula	C17H21N1
Molecular Weight	239.17
AlogP	3.4
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	3.24
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C17H21N1

Molecular Weight

239.17

AlogP

3.4

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

3.24

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	13977-33-8
NORMAN SUSDAT
FDA SRS	MX0B07OP8M
PubChem	65608
ChemSpider	59049.0

Resources

Reference

CAS NUMBER

13977-33-8

NORMAN SUSDAT

FDA SRS

MX0B07OP8M

PubChem

65608

ChemSpider

59049.0

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

DEMELVERINE

Structure

Physicochemical Descriptors

Cross References