EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8J3U89R5DE
EPA CompTox	DTXSID2071576

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8J3U89R5DE

EPA CompTox

DTXSID2071576


InChI Key	AIPUZHUOTILFRS-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCOC(=O)CCCCl
InChI	InChI=1S/C20H39ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-20(22)17-16-18-21/h2-19H2,1H3

InChI Key

AIPUZHUOTILFRS-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCOC(=O)CCCCl

InChI

InChI=1S/C20H39ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-20(22)17-16-18-21/h2-19H2,1H3

Property Name	Value
Molecular Formula	C20H39Cl1O2
Molecular Weight	346.26
AlogP	7.03
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	26.3
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H39Cl1O2

Molecular Weight

346.26

AlogP

7.03

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

26.3

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	68516-31-4
NORMAN SUSDAT
FDA SRS	8J3U89R5DE
PubChem	110401
ChemSpider	99114.0

Resources

Reference

CAS NUMBER

68516-31-4

NORMAN SUSDAT

FDA SRS

8J3U89R5DE

PubChem

110401

ChemSpider

99114.0

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 4-CHLOROBUTYRATE

Structure

Physicochemical Descriptors

Cross References