EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70545498

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70545498


InChI Key	AQQVYYRHEMSRRM-UHFFFAOYSA-N
Smiles	N#CC(C1CCNC1)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C18H18N2/c19-14-18(17-11-12-20-13-17,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,20H,11-13H2

InChI Key

AQQVYYRHEMSRRM-UHFFFAOYSA-N

Smiles

N#CC(C1CCNC1)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C18H18N2/c19-14-18(17-11-12-20-13-17,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,20H,11-13H2

Property Name	Value
Molecular Formula	C18H18N2
Molecular Weight	262.15
AlogP	3.11
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	35.82
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H18N2

Molecular Weight

262.15

AlogP

3.11

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

35.82

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	103887-39-4
NORMAN SUSDAT
PubChem	13633741
ChemSpider	10784210.0

Resources

Reference

CAS NUMBER

103887-39-4

NORMAN SUSDAT

PubChem

13633741

ChemSpider

10784210.0

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

DIPHENYL(PYRROLIDIN-3-YL)ACETONITRILE

Structure

Physicochemical Descriptors

Cross References