EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	67H6DX3NOO
EPA CompTox	DTXSID10151214

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

67H6DX3NOO

EPA CompTox

DTXSID10151214


InChI Key	ONSQUXZPOPTSQF-UHFFFAOYSA-N
Smiles	CN(C)CCCC1(O)c2ccccc2CCc2ccccc12
InChI	InChI=1S/C20H25NO/c1-21(2)15-7-14-20(22)18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11,22H,7,12-15H2,1-2H3

InChI Key

ONSQUXZPOPTSQF-UHFFFAOYSA-N

Smiles

CN(C)CCCC1(O)c2ccccc2CCc2ccccc12

InChI

InChI=1S/C20H25NO/c1-21(2)15-7-14-20(22)18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11,22H,7,12-15H2,1-2H3

Property Name	Value
Molecular Formula	C20H25N1O1
Molecular Weight	295.19
AlogP	3.36
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	23.47
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H25N1O1

Molecular Weight

295.19

AlogP

3.36

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

23.47

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	1159-03-1
NORMAN SUSDAT
FDA SRS	67H6DX3NOO
PubChem	14390
ChemSpider	13748.0

Resources

Reference

CAS NUMBER

1159-03-1

NORMAN SUSDAT

FDA SRS

67H6DX3NOO

PubChem

14390

ChemSpider

13748.0

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

AMITRIPTYNOL

Structure

Physicochemical Descriptors

Cross References