EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YG6CB769NG
EPA CompTox	DTXSID40210646

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YG6CB769NG

EPA CompTox

DTXSID40210646


InChI Key	JBYFBBJPUAPECR-UHFFFAOYSA-N
Smiles	O=C(OCCCCCCOC(=O)C=1C=CC=CC1C(=O)C=2C=CC=CC2)C=C
InChI	InChI=1/C23H24O5/c1-2-21(24)27-16-10-3-4-11-17-28-23(26)20-15-9-8-14-19(20)22(25)18-12-6-5-7-13-18/h2,5-9,12-15H,1,3-4,10-11,16-17H2

InChI Key

JBYFBBJPUAPECR-UHFFFAOYSA-N

Smiles

O=C(OCCCCCCOC(=O)C=1C=CC=CC1C(=O)C=2C=CC=CC2)C=C

InChI

InChI=1/C23H24O5/c1-2-21(24)27-16-10-3-4-11-17-28-23(26)20-15-9-8-14-19(20)22(25)18-12-6-5-7-13-18/h2,5-9,12-15H,1,3-4,10-11,16-17H2

Property Name	Value
Molecular Formula	C23H24O5
Molecular Weight	380.16
AlogP	4.36
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	11.0
Polar Surface Area	69.67
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C23H24O5

Molecular Weight

380.16

AlogP

4.36

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

11.0

Polar Surface Area

69.67

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	61630-26-0
NORMAN SUSDAT
FDA SRS	YG6CB769NG
PubChem	3017271

Resources

Reference

CAS NUMBER

61630-26-0

NORMAN SUSDAT

FDA SRS

YG6CB769NG

PubChem

3017271

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

6-(ACRYLOYLOXY)HEXYL O-BENZOYLBENZOATE

Structure

Physicochemical Descriptors

Cross References