EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	USZ5MY269R
EPA CompTox	DTXSID101021600

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

USZ5MY269R

EPA CompTox

DTXSID101021600


InChI Key	YWQGBCXVCXMSLJ-UHFFFAOYSA-N
Smiles	O=C(OCC)C(OC1=CC=C(C=C1)CC2=CC=C(Cl)C=C2)(C)CC
InChI	InChI=1/C20H23ClO3/c1-4-20(3,19(22)23-5-2)24-18-12-8-16(9-13-18)14-15-6-10-17(21)11-7-15/h6-13H,4-5,14H2,1-3H3

InChI Key

YWQGBCXVCXMSLJ-UHFFFAOYSA-N

Smiles

O=C(OCC)C(OC1=CC=C(C=C1)CC2=CC=C(Cl)C=C2)(C)CC

InChI

InChI=1/C20H23ClO3/c1-4-20(3,19(22)23-5-2)24-18-12-8-16(9-13-18)14-15-6-10-17(21)11-7-15/h6-13H,4-5,14H2,1-3H3

Property Name	Value
Molecular Formula	C20H23ClO3
Molecular Weight	346.13
AlogP	5.04
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	35.53
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H23ClO3

Molecular Weight

346.13

AlogP

5.04

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

35.53

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	55937-99-0
NORMAN SUSDAT
FDA SRS	USZ5MY269R
PubChem	51348

Resources

Reference

CAS NUMBER

55937-99-0

NORMAN SUSDAT

FDA SRS

USZ5MY269R

PubChem

51348

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

BECLOBRATE

Structure

Physicochemical Descriptors

Cross References