EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XD53YGT34W
EPA CompTox	DTXSID90175554

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XD53YGT34W

EPA CompTox

DTXSID90175554


InChI Key	YGSVZRIZCHZUHB-UHFFFAOYSA-N
Smiles	OC1=CC=C2C(=C1)C3(C)CCN(C)C(C2)C3C
InChI	InChI=1/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3

InChI Key

YGSVZRIZCHZUHB-UHFFFAOYSA-N

Smiles

OC1=CC=C2C(=C1)C3(C)CCN(C)C(C2)C3C

InChI

InChI=1/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3

Property Name	Value
Molecular Formula	C15H21NO
Molecular Weight	231.16
AlogP	2.55
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	23.47
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H21NO

Molecular Weight

231.16

AlogP

2.55

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

23.47

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	3734-52-9
NORMAN SUSDAT
FDA SRS	XD53YGT34W
PubChem	62518

Resources

Reference

CAS NUMBER

3734-52-9

NORMAN SUSDAT

FDA SRS

XD53YGT34W

PubChem

62518

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

METAZOCINE

Structure

Physicochemical Descriptors

Cross References