EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NGZ37HRE42
EPA CompTox	DTXSID90861763

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NGZ37HRE42

EPA CompTox

DTXSID90861763


InChI Key	WWUZIQQURGPMPG-KRWOKUGFSA-N
Smiles	CCCCCCCCCCCCC/C=C/C(C(CO)N)O
InChI	InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1

InChI Key

WWUZIQQURGPMPG-KRWOKUGFSA-N

Smiles

CCCCCCCCCCCCC/C=C/C(C(CO)N)O

InChI

InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1

Property Name	Value
Molecular Formula	C18H37N1O2
Molecular Weight	299.28
AlogP	3.92
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	15.0
Polar Surface Area	66.48
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H37N1O2

Molecular Weight

299.28

AlogP

3.92

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

15.0

Polar Surface Area

66.48

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	123-78-4
NORMAN SUSDAT
FDA SRS	NGZ37HRE42
PubChem	5280335
ChemSpider	4444047.0

Resources

Reference

CAS NUMBER

123-78-4

NORMAN SUSDAT

FDA SRS

NGZ37HRE42

PubChem

5280335

ChemSpider

4444047.0

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

SPHINGOSINE

Structure

Physicochemical Descriptors

Cross References