EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GES4V38PZK
EPA CompTox	DTXSID5068100

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GES4V38PZK

EPA CompTox

DTXSID5068100


InChI Key	IRMSQSDYVDQMKE-UHFFFAOYSA-N
Smiles	CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(CCCCC)cc1
InChI	InChI=1S/C24H32O3/c1-3-5-7-9-19-26-22-17-13-21(14-18-22)24(25)27-23-15-11-20(12-16-23)10-8-6-4-2/h11-18H,3-10,19H2,1-2H3

InChI Key

IRMSQSDYVDQMKE-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C24H32O3/c1-3-5-7-9-19-26-22-17-13-21(14-18-22)24(25)27-23-15-11-20(12-16-23)10-8-6-4-2/h11-18H,3-10,19H2,1-2H3

Property Name	Value
Molecular Formula	C24H32O3
Molecular Weight	368.24
AlogP	6.6
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	35.53
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H32O3

Molecular Weight

368.24

AlogP

6.6

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

35.53

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	38444-15-4
NORMAN SUSDAT
FDA SRS	GES4V38PZK
PubChem	170050
ChemSpider	148703.0

Resources

Reference

CAS NUMBER

38444-15-4

NORMAN SUSDAT

FDA SRS

GES4V38PZK

PubChem

170050

ChemSpider

148703.0

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

BENZOIC ACID, 4-(HEXYLOXY)-, 4-PENTYLPHENYL ESTER

Structure

Physicochemical Descriptors

Cross References