EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QQG88MFV8G
EPA CompTox	DTXSID10185418

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QQG88MFV8G

EPA CompTox

DTXSID10185418


InChI Key	CUNQNPBLNXQQNP-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCc1cc(Cl)c(C)cc1O
InChI	InChI=1S/C21H35ClO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-17-20(22)18(2)16-21(19)23/h16-17,23H,3-15H2,1-2H3

InChI Key

CUNQNPBLNXQQNP-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCc1cc(Cl)c(C)cc1O

InChI

InChI=1S/C21H35ClO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-17-20(22)18(2)16-21(19)23/h16-17,23H,3-15H2,1-2H3

Property Name	Value
Molecular Formula	C21H35Cl1O1
Molecular Weight	338.24
AlogP	7.6
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	20.23
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H35Cl1O1

Molecular Weight

338.24

AlogP

7.6

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

20.23

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	31522-07-3
NORMAN SUSDAT
FDA SRS	QQG88MFV8G
PubChem	3015575
ChemSpider	2283692.0

Resources

Reference

CAS NUMBER

31522-07-3

NORMAN SUSDAT

FDA SRS

QQG88MFV8G

PubChem

3015575

ChemSpider

2283692.0

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

4-CHLORO-6-TETRADECYL-M-CRESOL

Structure

Physicochemical Descriptors

Cross References