EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KYT38QTB4K
EPA CompTox	DTXSID30181538

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KYT38QTB4K

EPA CompTox

DTXSID30181538


InChI Key	RXAVJRAUFOPBOO-UHFFFAOYSA-N
Smiles	CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1CCN3CCN(CC3)c4ccccc4
InChI	InChI=1S/C25H31N3O4/c1-4-32-25(29)24-19(20-16-22(30-2)23(31-3)17-21(20)26-24)10-11-27-12-14-28(15-13-27)18-8-6-5-7-9-18/h5-9,16-17,26H,4,10-15H2,1-3H3

InChI Key

RXAVJRAUFOPBOO-UHFFFAOYSA-N

Smiles

CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1CCN3CCN(CC3)c4ccccc4

InChI

InChI=1S/C25H31N3O4/c1-4-32-25(29)24-19(20-16-22(30-2)23(31-3)17-21(20)26-24)10-11-27-12-14-28(15-13-27)18-8-6-5-7-9-18/h5-9,16-17,26H,4,10-15H2,1-3H3

Property Name	Value
Molecular Formula	C25H31N3O4
Molecular Weight	437.23
AlogP	3.73
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	67.03
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C25H31N3O4

Molecular Weight

437.23

AlogP

3.73

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

67.03

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	27076-46-6
NORMAN SUSDAT
FDA SRS	KYT38QTB4K

Resources

Reference

CAS NUMBER

27076-46-6

NORMAN SUSDAT

FDA SRS

KYT38QTB4K

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

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Structure

Physicochemical Descriptors

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