EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UBT89ISP7L
EPA CompTox	DTXSID3027827

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UBT89ISP7L

EPA CompTox

DTXSID3027827


InChI Key	WODZSHMAILHEGD-UHFFFAOYSA-N
Smiles	Cc1c(CCl)c(C)c(O)c(c1)C(C)(C)C
InChI	InChI=1S/C13H19ClO/c1-8-6-11(13(3,4)5)12(15)9(2)10(8)7-14/h6,15H,7H2,1-5H3

InChI Key

WODZSHMAILHEGD-UHFFFAOYSA-N

Smiles

Cc1c(CCl)c(C)c(O)c(c1)C(C)(C)C

InChI

InChI=1S/C13H19ClO/c1-8-6-11(13(3,4)5)12(15)9(2)10(8)7-14/h6,15H,7H2,1-5H3

Property Name	Value
Molecular Formula	C13H19Cl1O1
Molecular Weight	226.11
AlogP	4.05
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H19Cl1O1

Molecular Weight

226.11

AlogP

4.05

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	23500-79-0
NORMAN SUSDAT
FDA SRS	UBT89ISP7L
PubChem	90131
ChemSpider	81365.0

Resources

Reference

CAS NUMBER

23500-79-0

NORMAN SUSDAT

FDA SRS

UBT89ISP7L

PubChem

90131

ChemSpider

81365.0

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

PHENOL, 3-(CHLOROMETHYL)-6-(1,1-DIMETHYLETHYL)-2,4-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References