EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	113171Q70B
EPA CompTox	DTXSID80885998

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

113171Q70B

EPA CompTox

DTXSID80885998


InChI Key	GYDYJUYZBRGMCC-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)NCCCC[C@H](N)C(O)=O
InChI	InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1

InChI Key

GYDYJUYZBRGMCC-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)NCCCC[C@H](N)C(O)=O

InChI

InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1

Property Name	Value
Molecular Formula	C18H36N2O3
Molecular Weight	328.27
AlogP	4.45
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	16.0
Polar Surface Area	95.91
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H36N2O3

Molecular Weight

328.27

AlogP

4.45

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

16.0

Polar Surface Area

95.91

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	52315-75-0
NORMAN SUSDAT
FDA SRS	113171Q70B
ChemSpider	9488414.0

Resources

Reference

CAS NUMBER

52315-75-0

NORMAN SUSDAT

FDA SRS

113171Q70B

ChemSpider

9488414.0

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

L-LYSINE, N6-(1-OXODODECYL)-

Structure

Physicochemical Descriptors

Cross References