EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R802O5NILK

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R802O5NILK


InChI Key	CZIIGGQJILPHEU-HCHVXQBBSA-N
Smiles	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)Cc2n(c(CCCCC(O)=O)cc12)c3ccccc3
InChI	InChI=1S/C26H35NO4/c1-2-3-5-13-21(28)15-16-22-23-17-20(12-8-9-14-26(30)31)27(24(23)18-25(22)29)19-10-6-4-7-11-19/h4,6-7,10-11,15-17,21-22,25,28-29H,2-3,5,8-9,12-14,18H2,1H3,(H,30,31)/b16-15+/t21-,22+,25+/m0/s1

InChI Key

CZIIGGQJILPHEU-HCHVXQBBSA-N

Smiles

CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)Cc2n(c(CCCCC(O)=O)cc12)c3ccccc3

InChI

InChI=1S/C26H35NO4/c1-2-3-5-13-21(28)15-16-22-23-17-20(12-8-9-14-26(30)31)27(24(23)18-25(22)29)19-10-6-4-7-11-19/h4,6-7,10-11,15-17,21-22,25,28-29H,2-3,5,8-9,12-14,18H2,1H3,(H,30,31)/b16-15+/t21-,22+,25+/m0/s1

Property Name	Value
Molecular Formula	C26H35N1O4
Molecular Weight	425.26
AlogP	4.77
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	82.69
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C26H35N1O4

Molecular Weight

425.26

AlogP

4.77

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

82.69

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	79672-88-1
NORMAN SUSDAT
FDA SRS	R802O5NILK

Resources

Reference

CAS NUMBER

79672-88-1

NORMAN SUSDAT

FDA SRS

R802O5NILK

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

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Structure

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