EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7E0BR15575
EPA CompTox	DTXSID60176755

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7E0BR15575

EPA CompTox

DTXSID60176755


InChI Key	OHHYMKDBKJPILO-UHFFFAOYSA-N
Smiles	CCN(CC)CCC1=CNC2=C1C(=CC=C2)O
InChI	InChI=1S/C14H20N2O/c1-3-16(4-2)9-8-11-10-15-12-6-5-7-13(17)14(11)12/h5-7,10,15,17H,3-4,8-9H2,1-2H3

InChI Key

OHHYMKDBKJPILO-UHFFFAOYSA-N

Smiles

CCN(CC)CCC1=CNC2=C1C(=CC=C2)O

InChI

InChI=1S/C14H20N2O/c1-3-16(4-2)9-8-11-10-15-12-6-5-7-13(17)14(11)12/h5-7,10,15,17H,3-4,8-9H2,1-2H3

Property Name	Value
Molecular Formula	C14H20N2O1
Molecular Weight	232.16
AlogP	2.76
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	39.26
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H20N2O1

Molecular Weight

232.16

AlogP

2.76

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

39.26

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	22204-89-3
NORMAN SUSDAT
FDA SRS	7E0BR15575
PubChem	9991554
ChemSpider	8167136.0

Resources

Reference

CAS NUMBER

22204-89-3

NORMAN SUSDAT

FDA SRS

7E0BR15575

PubChem

9991554

ChemSpider

8167136.0

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-HYDROXY-N,N DIETHYLTRYPTAMINE

Structure

Physicochemical Descriptors

Cross References