EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	038753E78J
EPA CompTox	DTXSID90924923

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

038753E78J

EPA CompTox

DTXSID90924923


InChI Key	NPRJSFWNFTXXQC-QFWQFVLDSA-N
Smiles	CCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCC
InChI	InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1

InChI Key

NPRJSFWNFTXXQC-QFWQFVLDSA-N

Smiles

CCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCC

InChI

InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1

Property Name	Value
Molecular Formula	C24H47N1O3
Molecular Weight	397.36
AlogP	6.5
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	20.0
Polar Surface Area	73.05
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C24H47N1O3

Molecular Weight

397.36

AlogP

6.5

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

20.0

Polar Surface Area

73.05

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	124753-97-5
NORMAN SUSDAT
FDA SRS	038753E78J
PubChem	5830687
ChemSpider	4715720.0

Resources

Reference

CAS NUMBER

124753-97-5

NORMAN SUSDAT

FDA SRS

038753E78J

PubChem

5830687

ChemSpider

4715720.0

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

N-HEXANOYLSPHINGOSINE

Structure

Physicochemical Descriptors

Cross References