EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V25VK0QTAA
EPA CompTox	DTXSID30239169

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V25VK0QTAA

EPA CompTox

DTXSID30239169


InChI Key	HGRHWEAUHXYNNP-UHFFFAOYSA-N
Smiles	COC1=CC2=C(C=C1)NC=C2CCN(CC=C)CC=C
InChI	InChI=1S/C17H22N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h4-7,12-13,18H,1-2,8-11H2,3H3

InChI Key

HGRHWEAUHXYNNP-UHFFFAOYSA-N

Smiles

COC1=CC2=C(C=C1)NC=C2CCN(CC=C)CC=C

InChI

InChI=1S/C17H22N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h4-7,12-13,18H,1-2,8-11H2,3H3

Property Name	Value
Molecular Formula	C17H22N2O1
Molecular Weight	270.17
AlogP	3.39
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	28.26
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H22N2O1

Molecular Weight

270.17

AlogP

3.39

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

28.26

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	928822-98-4
NORMAN SUSDAT
FDA SRS	V25VK0QTAA
PubChem	50878551
ChemSpider	21106245.0

Resources

Reference

CAS NUMBER

928822-98-4

NORMAN SUSDAT

FDA SRS

V25VK0QTAA

PubChem

50878551

ChemSpider

21106245.0

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

N,N-DIALLYL-5-METHOXYTRYPTAMINE

Structure

Physicochemical Descriptors

Cross References