EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LN82LZK7KD
EPA CompTox	DTXSID0057968

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LN82LZK7KD

EPA CompTox

DTXSID0057968


InChI Key	ZOGDSYNXUXQGHF-UHFFFAOYSA-N
Smiles	CCCC(=O)c1c(C)cc(C)c(C2CC(O)=C(C(CC)=NOCC)C(=O)C2)c1C
InChI	InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3

InChI Key

ZOGDSYNXUXQGHF-UHFFFAOYSA-N

Smiles

CCCC(=O)c1c(C)cc(C)c(C2CC(O)=C(C(CC)=NOCC)C(=O)C2)c1C

InChI

InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3

Property Name	Value
Molecular Formula	C24H33N1O4
Molecular Weight	399.24
AlogP	5.66
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	75.96
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H33N1O4

Molecular Weight

399.24

AlogP

5.66

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

75.96

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	138164-12-2
NORMAN SUSDAT
FDA SRS	LN82LZK7KD
ChemSpider	16742460.0

Resources

Reference

CAS NUMBER

138164-12-2

NORMAN SUSDAT

FDA SRS

LN82LZK7KD

ChemSpider

16742460.0

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

Cross References