EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
UNII	L9QRA71834
EPA CompTox	DTXSID301189579

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

UNII

L9QRA71834

EPA CompTox

DTXSID301189579


InChI Key	YRXOQXUDKDCXME-QRHQGITANA-N
Smiles	CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O
InChI	InChI=1/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/s2

InChI Key

YRXOQXUDKDCXME-QRHQGITANA-N

Smiles

CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O

InChI

InChI=1/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/s2

Property Name	Value
Molecular Formula	C20H41N1O2
Molecular Weight	327.31
AlogP	4.53
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	43.7
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H41N1O2

Molecular Weight

327.31

AlogP

4.53

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

43.7

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	122314-67-4
NORMAN SUSDAT
FDA SRS	L9QRA71834
PubChem	5282309
ChemSpider	4445480.0

Resources

Reference

CAS NUMBER

122314-67-4

NORMAN SUSDAT

FDA SRS

L9QRA71834

PubChem

5282309

ChemSpider

4445480.0

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

N,N-DIMETHYLSPHINGOSINE

Structure

Physicochemical Descriptors

Cross References