EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C67IXB9Y7T

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C67IXB9Y7T


InChI Key	NEOZOXKVMDBOSG-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C
InChI	InChI=1S/C21H42O2/c1-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-21(22)23-20(3)4/h19-20H,5-18H2,1-4H3

InChI Key

NEOZOXKVMDBOSG-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C

InChI

InChI=1S/C21H42O2/c1-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-21(22)23-20(3)4/h19-20H,5-18H2,1-4H3

Property Name	Value
Molecular Formula	C21H42O2
Molecular Weight	326.32
AlogP	7.06
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	26.3
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H42O2

Molecular Weight

326.32

AlogP

7.06

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

26.3

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	68171-33-5
NORMAN SUSDAT
FDA SRS	C67IXB9Y7T
PubChem	94625
ChemSpider	85386.0

Resources

Reference

CAS NUMBER

68171-33-5

NORMAN SUSDAT

FDA SRS

C67IXB9Y7T

PubChem

94625

ChemSpider

85386.0

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

ISOPROPYL ISOSTEARATE

Structure

Physicochemical Descriptors

Cross References