EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HAT8G77L9G
EPA CompTox	DTXSID80211273

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HAT8G77L9G

EPA CompTox

DTXSID80211273


InChI Key	RSRQBSGZMPVCOI-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCOC(=O)CC
InChI	InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)4-2/h3-18H2,1-2H3

InChI Key

RSRQBSGZMPVCOI-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCOC(=O)CC

InChI

InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)4-2/h3-18H2,1-2H3

Property Name	Value
Molecular Formula	C19H38O2
Molecular Weight	298.29
AlogP	6.42
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	26.3
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H38O2

Molecular Weight

298.29

AlogP

6.42

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

26.3

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	6221-96-1
NORMAN SUSDAT
FDA SRS	HAT8G77L9G
PubChem	80355
ChemSpider	72586.0

Resources

Reference

CAS NUMBER

6221-96-1

NORMAN SUSDAT

FDA SRS

HAT8G77L9G

PubChem

80355

ChemSpider

72586.0

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

HEXADECYL PROPIONATE

Structure

Physicochemical Descriptors

Cross References