EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AU4C5GT5TW
EPA CompTox	DTXSID20177400

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AU4C5GT5TW

EPA CompTox

DTXSID20177400


InChI Key	ISESBQNCWCFFFR-UHFFFAOYSA-N
Smiles	Cc1c(CCc2c(C)cc(N)cc2)ccc(N)c1
InChI	InChI=1S/C16H20N2/c1-11-9-15(17)7-5-13(11)3-4-14-6-8-16(18)10-12(14)2/h5-10H,3-4,17-18H2,1-2H3

InChI Key

ISESBQNCWCFFFR-UHFFFAOYSA-N

Smiles

Cc1c(CCc2c(C)cc(N)cc2)ccc(N)c1

InChI

InChI=1S/C16H20N2/c1-11-9-15(17)7-5-13(11)3-4-14-6-8-16(18)10-12(14)2/h5-10H,3-4,17-18H2,1-2H3

Property Name	Value
Molecular Formula	C16H20N2
Molecular Weight	240.16
AlogP	3.25
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	52.04
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H20N2

Molecular Weight

240.16

AlogP

3.25

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

52.04

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	54628-21-6
NORMAN SUSDAT
FDA SRS	AU4C5GT5TW
PubChem	89867
ChemSpider	81120.0

Resources

Reference

CAS NUMBER

54628-21-6

NORMAN SUSDAT

FDA SRS

AU4C5GT5TW

PubChem

89867

ChemSpider

81120.0

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

4,4'-ETHYLENEDI-3-TOLUIDINE

Structure

Physicochemical Descriptors

Cross References