EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XUC5FVS02C
EPA CompTox	DTXSID5042247

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XUC5FVS02C

EPA CompTox

DTXSID5042247


InChI Key	QLCGXXYDHCTVKP-UHFFFAOYNA-N
Smiles	CC(C)(C)C1(CCc2ccc(Cl)cc2)CO1
InChI	InChI=1S/C14H19ClO/c1-13(2,3)14(10-16-14)9-8-11-4-6-12(15)7-5-11/h4-7H,8-10H2,1-3H3/t14-/m1/s1

InChI Key

QLCGXXYDHCTVKP-UHFFFAOYNA-N

Smiles

CC(C)(C)C1(CCc2ccc(Cl)cc2)CO1

InChI

InChI=1S/C14H19ClO/c1-13(2,3)14(10-16-14)9-8-11-4-6-12(15)7-5-11/h4-7H,8-10H2,1-3H3/t14-/m1/s1

Property Name	Value
Molecular Formula	C14H19Cl1O1
Molecular Weight	238.11
AlogP	4.09
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	12.53
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H19Cl1O1

Molecular Weight

238.11

AlogP

4.09

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

12.53

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	80443-63-6
NORMAN SUSDAT
FDA SRS	XUC5FVS02C
ChemSpider	66604.0

Resources

Reference

CAS NUMBER

80443-63-6

NORMAN SUSDAT

FDA SRS

XUC5FVS02C

ChemSpider

66604.0

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

2-(2-(4-CHLOROPHENYL)ETHYL)-2-(1,1-DIMETHYLETHYL)OXIRANE

Structure

Physicochemical Descriptors

Cross References