EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	38C3R34UK2
EPA CompTox	DTXSID20158916

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

38C3R34UK2

EPA CompTox

DTXSID20158916


InChI Key	HDAMOICMOAXFLJ-UHFFFAOYSA-N
Smiles	CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1

InChI Key

HDAMOICMOAXFLJ-UHFFFAOYSA-N

Smiles

CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1

Property Name	Value
Molecular Formula	C21H28N1O3
Molecular Weight	342.21
AlogP	2.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	46.53
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H28N1O3

Molecular Weight

342.21

AlogP

2.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

46.53

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	13473-61-5
NORMAN SUSDAT
FDA SRS	38C3R34UK2
PubChem	4134
ChemSpider	3991.0

Resources

Reference

CAS NUMBER

13473-61-5

NORMAN SUSDAT

FDA SRS

38C3R34UK2

PubChem

4134

ChemSpider

3991.0

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

METHYLBENACTYZIUM

Structure

Physicochemical Descriptors

Cross References