EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z5WQ384U76
EPA CompTox	DTXSID1057957

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z5WQ384U76

EPA CompTox

DTXSID1057957


InChI Key	PMAAYIYCDXGUAP-UHFFFAOYNA-N
Smiles	CCC1(CC2(CO2)c2cc(Cl)ccc2)C(=O)c2ccccc2C1=O
InChI	InChI=1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3/t20-/m1/s1

InChI Key

PMAAYIYCDXGUAP-UHFFFAOYNA-N

Smiles

CCC1(CC2(CO2)c2cc(Cl)ccc2)C(=O)c2ccccc2C1=O

InChI

InChI=1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3/t20-/m1/s1

Property Name	Value
Molecular Formula	C20H17Cl1O3
Molecular Weight	340.09
AlogP	4.43
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	46.67
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H17Cl1O3

Molecular Weight

340.09

AlogP

4.43

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

46.67

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	133220-30-1
NORMAN SUSDAT
FDA SRS	Z5WQ384U76
ChemSpider	9221265.0

Resources

Reference

CAS NUMBER

133220-30-1

NORMAN SUSDAT

FDA SRS

Z5WQ384U76

ChemSpider

9221265.0

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, 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

INDANOFAN

Structure

Physicochemical Descriptors

Cross References