EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G4X6L7VS35
EPA CompTox	DTXSID10200938

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G4X6L7VS35

EPA CompTox

DTXSID10200938


InChI Key	VQLWORYWCJWAAP-UHFFFAOYSA-N
Smiles	CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)O
InChI	InChI=1S/C20H22O5/c1-2-3-4-5-14-24-17-10-8-16(9-11-17)20(23)25-18-12-6-15(7-13-18)19(21)22/h6-13H,2-5,14H2,1H3,(H,21,22)

InChI Key

VQLWORYWCJWAAP-UHFFFAOYSA-N

Smiles

CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)O

InChI

InChI=1S/C20H22O5/c1-2-3-4-5-14-24-17-10-8-16(9-11-17)20(23)25-18-12-6-15(7-13-18)19(21)22/h6-13H,2-5,14H2,1H3,(H,21,22)

Property Name	Value
Molecular Formula	C20H22O5
Molecular Weight	342.15
AlogP	4.56
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	72.83
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H22O5

Molecular Weight

342.15

AlogP

4.56

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

72.83

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	52899-68-0
NORMAN SUSDAT
FDA SRS	G4X6L7VS35
PubChem	104354
ChemSpider	94209.0

Resources

Reference

CAS NUMBER

52899-68-0

NORMAN SUSDAT

FDA SRS

G4X6L7VS35

PubChem

104354

ChemSpider

94209.0

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

4-CARBOXYPHENYL 4-(HEXYLOXY)BENZOATE

Structure

Physicochemical Descriptors

Cross References