EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E4RK86FAVR
EPA CompTox	DTXSID60222680

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E4RK86FAVR

EPA CompTox

DTXSID60222680


InChI Key	GUIBJJJLGSYNKE-UHFFFAOYSA-N
Smiles	CCCCCCC(COC(=O)c1cccnc1)(COC(=O)c2cccnc2)COC(=O)c3cccnc3
InChI	InChI=1S/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3

InChI Key

GUIBJJJLGSYNKE-UHFFFAOYSA-N

Smiles

CCCCCCC(COC(=O)c1cccnc1)(COC(=O)c2cccnc2)COC(=O)c3cccnc3

InChI

InChI=1S/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3

Property Name	Value
Molecular Formula	C28H31N3O6
Molecular Weight	505.22
AlogP	4.7
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	14.0
Polar Surface Area	117.57
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C28H31N3O6

Molecular Weight

505.22

AlogP

4.7

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

14.0

Polar Surface Area

117.57

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	7237-81-2
NORMAN SUSDAT
FDA SRS	E4RK86FAVR

Resources

Reference

CAS NUMBER

7237-81-2

NORMAN SUSDAT

FDA SRS

E4RK86FAVR

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

HEPRONICATE

Structure

Physicochemical Descriptors

Cross References