EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	72FH6333M6
EPA CompTox	DTXSID20883195

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

72FH6333M6

EPA CompTox

DTXSID20883195


InChI Key	MNIZCABHARMLFF-UHFFFAOYSA-N
Smiles	CN1CCC(CC1)OC2c3ccccc3CCc4ccccc24
InChI	InChI=1S/C21H25NO/c1-22-14-12-18(13-15-22)23-21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-9,18,21H,10-15H2,1H3

InChI Key

MNIZCABHARMLFF-UHFFFAOYSA-N

Smiles

CN1CCC(CC1)OC2c3ccccc3CCc4ccccc24

InChI

InChI=1S/C21H25NO/c1-22-14-12-18(13-15-22)23-21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-9,18,21H,10-15H2,1H3

Property Name	Value
Molecular Formula	C21H25N1O1
Molecular Weight	307.19
AlogP	3.99
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	12.47
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H25N1O1

Molecular Weight

307.19

AlogP

3.99

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

12.47

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	1096-72-6
NORMAN SUSDAT
FDA SRS	72FH6333M6

Resources

Reference

CAS NUMBER

1096-72-6

NORMAN SUSDAT

FDA SRS

72FH6333M6

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

HEPZIDINE

Structure

Physicochemical Descriptors

Cross References