EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	USS7CW0676
EPA CompTox	DTXSID8024866

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

USS7CW0676

EPA CompTox

DTXSID8024866


InChI Key	IPAJDLMMTVZVPP-UHFFFAOYSA-N
Smiles	CN(C)c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C
InChI	InChI=1S/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3

InChI Key

IPAJDLMMTVZVPP-UHFFFAOYSA-N

Smiles

CN(C)c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C

InChI

InChI=1S/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3

Property Name	Value
Molecular Formula	C26H29N3O2
Molecular Weight	415.23
AlogP	4.35
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	36.02
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C26H29N3O2

Molecular Weight

415.23

AlogP

4.35

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

36.02

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	1552-42-7
NORMAN SUSDAT
FDA SRS	USS7CW0676
PubChem	73773
ChemSpider	66413.0

Resources

Reference

CAS NUMBER

1552-42-7

NORMAN SUSDAT

FDA SRS

USS7CW0676

PubChem

73773

ChemSpider

66413.0

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

CRYSTAL VIOLET LACTONE

Structure

Physicochemical Descriptors

Cross References