EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F54EHJ34MV
EPA CompTox	DTXSID1023364

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F54EHJ34MV

EPA CompTox

DTXSID1023364


InChI Key	KUEUWHJGRZKESU-UHFFFAOYSA-N
Smiles	O=C(OCC(COC(=O)C=1C=NC=CC1)(COC(=O)C=2C=NC=CC2)COC(=O)C=3C=NC=CC3)C=4C=NC=CC4
InChI	InChI=1/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16H,17-20H2

InChI Key

KUEUWHJGRZKESU-UHFFFAOYSA-N

Smiles

O=C(OCC(COC(=O)C=1C=NC=CC1)(COC(=O)C=2C=NC=CC2)COC(=O)C=3C=NC=CC3)C=4C=NC=CC4

InChI

InChI=1/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16H,17-20H2

Property Name	Value
Molecular Formula	C29H24N4O8
Molecular Weight	556.16
AlogP	2.98
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	12.0
Polar Surface Area	156.76
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C29H24N4O8

Molecular Weight

556.16

AlogP

2.98

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

12.0

Polar Surface Area

156.76

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	5868-05-3
NORMAN SUSDAT
FDA SRS	F54EHJ34MV
PubChem	4476

Resources

Reference

CAS NUMBER

5868-05-3

NORMAN SUSDAT

FDA SRS

F54EHJ34MV

PubChem

4476

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NICERITROL

Structure

Physicochemical Descriptors

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