EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OSH993362T
EPA CompTox	DTXSID20971127

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OSH993362T

EPA CompTox

DTXSID20971127


InChI Key	MSPRUJDUTKRMLM-UHFFFAOYSA-N
Smiles	CCN(CC)CCn1c2ccccc2nc(Cc2ccc(OC)cc2)c1=O
InChI	InChI=1S/C22H27N3O2/c1-4-24(5-2)14-15-25-21-9-7-6-8-19(21)23-20(22(25)26)16-17-10-12-18(27-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3

InChI Key

MSPRUJDUTKRMLM-UHFFFAOYSA-N

Smiles

CCN(CC)CCn1c2ccccc2nc(Cc2ccc(OC)cc2)c1=O

InChI

InChI=1S/C22H27N3O2/c1-4-24(5-2)14-15-25-21-9-7-6-8-19(21)23-20(22(25)26)16-17-10-12-18(27-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3

Property Name	Value
Molecular Formula	C22H27N3O2
Molecular Weight	365.21
AlogP	3.34
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	47.36
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H27N3O2

Molecular Weight

365.21

AlogP

3.34

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

47.36

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	55750-05-5
NORMAN SUSDAT
FDA SRS	OSH993362T
PubChem	65709
ChemSpider	59135.0

Resources

Reference

CAS NUMBER

55750-05-5

NORMAN SUSDAT

FDA SRS

OSH993362T

PubChem

65709

ChemSpider

59135.0

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

CAROVERINE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References