EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K3N608EC7L
EPA CompTox	DTXSID20167720

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K3N608EC7L

EPA CompTox

DTXSID20167720


InChI Key	QRWJAZGUFLTYOL-GXFFEGLMSA-N
Smiles	CCOC(=O)CCCn1nnnc1c2ccc3OC(C)(C)[C@@](C)(O)[C@H](OC4=NNC(=O)C=C4)c3c2
InChI	InChI=1S/C23H28N6O6/c1-5-33-19(31)7-6-12-29-21(26-27-28-29)14-8-9-16-15(13-14)20(23(4,32)22(2,3)35-16)34-18-11-10-17(30)24-25-18/h8-11,13,18,20,32H,5-7,12H2,1-4H3/t18?,20-,23+/m1/s1

InChI Key

QRWJAZGUFLTYOL-GXFFEGLMSA-N

Smiles

CCOC(=O)CCCn1nnnc1c2ccc3OC(C)(C)[C@@](C)(O)[C@H](OC4=NNC(=O)C=C4)c3c2

InChI

InChI=1S/C23H28N6O6/c1-5-33-19(31)7-6-12-29-21(26-27-28-29)14-8-9-16-15(13-14)20(23(4,32)22(2,3)35-16)34-18-11-10-17(30)24-25-18/h8-11,13,18,20,32H,5-7,12H2,1-4H3/t18?,20-,23+/m1/s1

Property Name	Value
Molecular Formula	C23H28N6O6
Molecular Weight	484.21
AlogP	2.54
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	150.38
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C23H28N6O6

Molecular Weight

484.21

AlogP

2.54

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

150.38

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	164178-54-5
NORMAN SUSDAT
FDA SRS	K3N608EC7L

Resources

Reference

CAS NUMBER

164178-54-5

NORMAN SUSDAT

FDA SRS

K3N608EC7L

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

MAZOKALIM

Structure

Physicochemical Descriptors

Cross References