EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TP71SPS85C
EPA CompTox	DTXSID601024659

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TP71SPS85C

EPA CompTox

DTXSID601024659


InChI Key	QSAFSJAOPPHPTK-UHFFFAOYSA-N
Smiles	CC1CC(C(C(=O)O1)c2ccccc2)c3ccc(Cl)cc3
InChI	InChI=1S/C18H17ClO2/c1-12-11-16(13-7-9-15(19)10-8-13)17(18(20)21-12)14-5-3-2-4-6-14/h2-10,12,16-17H,11H2,1H3

InChI Key

QSAFSJAOPPHPTK-UHFFFAOYSA-N

Smiles

CC1CC(C(C(=O)O1)c2ccccc2)c3ccc(Cl)cc3

InChI

InChI=1S/C18H17ClO2/c1-12-11-16(13-7-9-15(19)10-8-13)17(18(20)21-12)14-5-3-2-4-6-14/h2-10,12,16-17H,11H2,1H3

Property Name	Value
Molecular Formula	C18H17Cl1O2
Molecular Weight	300.09
AlogP	4.54
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H17Cl1O2

Molecular Weight

300.09

AlogP

4.54

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	81478-25-3
NORMAN SUSDAT
FDA SRS	TP71SPS85C

Resources

Reference

CAS NUMBER

81478-25-3

NORMAN SUSDAT

FDA SRS

TP71SPS85C

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

LOMEVACTONE

Structure

Physicochemical Descriptors

Cross References