EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7MC090IEW6
EPA CompTox	DTXSID80211511

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7MC090IEW6

EPA CompTox

DTXSID80211511


InChI Key	XTLFOGNEQSPWGW-SFHVURJKSA-N
Smiles	CCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)O
InChI	InChI=1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-17-14-13-15-18(21)20(24)25/h18H,2-17,21H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1

InChI Key

XTLFOGNEQSPWGW-SFHVURJKSA-N

Smiles

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

InChI

InChI=1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-17-14-13-15-18(21)20(24)25/h18H,2-17,21H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1

Property Name	Value
Molecular Formula	C20H40N2O3
Molecular Weight	356.3
AlogP	5.23
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	18.0
Polar Surface Area	95.91
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H40N2O3

Molecular Weight

356.3

AlogP

5.23

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

18.0

Polar Surface Area

95.91

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	62471-07-2
NORMAN SUSDAT
FDA SRS	7MC090IEW6
PubChem	6454263
ChemSpider	4956595.0

Resources

Reference

CAS NUMBER

62471-07-2

NORMAN SUSDAT

FDA SRS

7MC090IEW6

PubChem

6454263

ChemSpider

4956595.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

N6-(1-OXOTETRADECYL)-L-LYSINE

Structure

Physicochemical Descriptors

Cross References