EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XAP5L8U19Y
EPA CompTox	DTXSID0059164

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XAP5L8U19Y

EPA CompTox

DTXSID0059164


InChI Key	PRLINSMUYJWPBL-UHFFFAOYSA-N
Smiles	CC(C)(C)c1cc(Cl)c(O)cc1
InChI	InChI=1S/C10H13ClO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3

InChI Key

PRLINSMUYJWPBL-UHFFFAOYSA-N

Smiles

CC(C)(C)c1cc(Cl)c(O)cc1

InChI

InChI=1S/C10H13ClO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3

Property Name	Value
Molecular Formula	C10H13Cl1O1
Molecular Weight	184.07
AlogP	3.34
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H13Cl1O1

Molecular Weight

184.07

AlogP

3.34

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	98-28-2
NORMAN SUSDAT
FDA SRS	XAP5L8U19Y
PubChem	7380
ChemSpider	7102.0

Resources

Reference

CAS NUMBER

98-28-2

NORMAN SUSDAT

FDA SRS

XAP5L8U19Y

PubChem

7380

ChemSpider

7102.0

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...

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Last update: Monday, 3 November 2025

PHENOL, 2-CHLORO-4-(1,1-DIMETHYLETHYL)-

Structure

Physicochemical Descriptors

Cross References