EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2QW3FL6OPA
EPA CompTox	DTXSID0045705

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2QW3FL6OPA

EPA CompTox

DTXSID0045705


InChI Key	GVXBHSBKKJRBMS-UHFFFAOYSA-N
Smiles	COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1
InChI	InChI=1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3

InChI Key

GVXBHSBKKJRBMS-UHFFFAOYSA-N

Smiles

COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1

InChI

InChI=1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3

Property Name	Value
Molecular Formula	C15H17N3O
Molecular Weight	255.14
AlogP	1.9
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	29.76
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H17N3O

Molecular Weight

255.14

AlogP

1.9

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

29.76

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	54188-38-4
NORMAN SUSDAT
FDA SRS	2QW3FL6OPA
PubChem	68713

Resources

Reference

CAS NUMBER

54188-38-4

NORMAN SUSDAT

FDA SRS

2QW3FL6OPA

PubChem

68713

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

METRALINDOLE

Structure

Physicochemical Descriptors

Cross References