EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C5ODG6IB41
EPA CompTox	DTXSID7067538

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C5ODG6IB41

EPA CompTox

DTXSID7067538


InChI Key	JNHUZSVMIPOGQO-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)OCCS
InChI	InChI=1S/C18H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(19)20-16-17-21/h21H,2-17H2,1H3

InChI Key

JNHUZSVMIPOGQO-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)OCCS

InChI

InChI=1S/C18H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(19)20-16-17-21/h21H,2-17H2,1H3

Property Name	Value
Molecular Formula	C18H36O2S1
Molecular Weight	316.24
AlogP	5.94
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	26.3
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H36O2S1

Molecular Weight

316.24

AlogP

5.94

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

26.3

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	30093-91-5
NORMAN SUSDAT
FDA SRS	C5ODG6IB41
PubChem	109990
ChemSpider	88702.0

Resources

Reference

CAS NUMBER

30093-91-5

NORMAN SUSDAT

FDA SRS

C5ODG6IB41

PubChem

109990

ChemSpider

88702.0

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

2-MERCAPTOETHYL PALMITATE

Structure

Physicochemical Descriptors

Cross References