EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2TP37O5J17
EPA CompTox	DTXSID5045671

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2TP37O5J17

EPA CompTox

DTXSID5045671


InChI Key	XVTVPGKWYHWYAD-UHFFFAOYSA-N
Smiles	CC(C)NCC(O)COc1ccccc1n2cccc2
InChI	InChI=1S/C16H22N2O2/c1-13(2)17-11-14(19)12-20-16-8-4-3-7-15(16)18-9-5-6-10-18/h3-10,13-14,17,19H,11-12H2,1-2H3

InChI Key

XVTVPGKWYHWYAD-UHFFFAOYSA-N

Smiles

CC(C)NCC(O)COc1ccccc1n2cccc2

InChI

InChI=1S/C16H22N2O2/c1-13(2)17-11-14(19)12-20-16-8-4-3-7-15(16)18-9-5-6-10-18/h3-10,13-14,17,19H,11-12H2,1-2H3

Property Name	Value
Molecular Formula	C16H22N2O2
Molecular Weight	274.17
AlogP	2.22
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	46.42
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H22N2O2

Molecular Weight

274.17

AlogP

2.22

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

46.42

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	55050-95-8
NORMAN SUSDAT
FDA SRS	2TP37O5J17

Resources

Reference

CAS NUMBER

55050-95-8

NORMAN SUSDAT

FDA SRS

2TP37O5J17

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

ISAMOLTANE

Structure

Physicochemical Descriptors

Cross References