EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	87R5T63ABY
EPA CompTox	DTXSID0069381

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

87R5T63ABY

EPA CompTox

DTXSID0069381


InChI Key	HJBUWTLHZIRBIM-UHFFFAOYSA-N
Smiles	CCCCCCCCCc1cc(Cl)c(O)cc1
InChI	InChI=1S/C15H23ClO/c1-2-3-4-5-6-7-8-9-13-10-11-15(17)14(16)12-13/h10-12,17H,2-9H2,1H3

InChI Key

HJBUWTLHZIRBIM-UHFFFAOYSA-N

Smiles

CCCCCCCCCc1cc(Cl)c(O)cc1

InChI

InChI=1S/C15H23ClO/c1-2-3-4-5-6-7-8-9-13-10-11-15(17)14(16)12-13/h10-12,17H,2-9H2,1H3

Property Name	Value
Molecular Formula	C15H23Cl1O1
Molecular Weight	254.14
AlogP	5.34
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	20.23
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H23Cl1O1

Molecular Weight

254.14

AlogP

5.34

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

20.23

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	60044-33-9
NORMAN SUSDAT
FDA SRS	87R5T63ABY
PubChem	43176
ChemSpider	39346.0

Resources

Reference

CAS NUMBER

60044-33-9

NORMAN SUSDAT

FDA SRS

87R5T63ABY

PubChem

43176

ChemSpider

39346.0

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-CHLORO-4-NONYLPHENOL

Structure

Physicochemical Descriptors

Cross References