EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4MOL2J0TLY
EPA CompTox	DTXSID801106522

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4MOL2J0TLY

EPA CompTox

DTXSID801106522


InChI Key	VEVRNHHLCPGNDU-UHFFFAOYSA-O
Smiles	NC(CCCC[n+]1cc(CCC(N)C(O)=O)c(CCCC(N)C(O)=O)c(CCC(N)C(O)=O)c1)C(O)=O
InChI	InChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1

InChI Key

VEVRNHHLCPGNDU-UHFFFAOYSA-O

Smiles

NC(CCCC[n+]1cc(CCC(N)C(O)=O)c(CCCC(N)C(O)=O)c(CCC(N)C(O)=O)c1)C(O)=O

InChI

InChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1

Property Name	Value
Molecular Formula	C24H40N5O8
Molecular Weight	526.29
AlogP	-1.02
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	19.0
Polar Surface Area	257.16
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C24H40N5O8

Molecular Weight

526.29

AlogP

-1.02

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

19.0

Polar Surface Area

257.16

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	11003-57-9
NORMAN SUSDAT
FDA SRS	4MOL2J0TLY

Resources

Reference

CAS NUMBER

11003-57-9

NORMAN SUSDAT

FDA SRS

4MOL2J0TLY

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

DESMOSINE

Structure

Physicochemical Descriptors

Cross References