EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J9WH9H0UWL
EPA CompTox	DTXSID90240892

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J9WH9H0UWL

EPA CompTox

DTXSID90240892


InChI Key	JRQMQZLDGAFURO-UHFFFAOYSA-N
Smiles	O=C(OCCCCCCCCCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1
InChI	InChI=1S/C24H30O4/c25-23(21-15-9-7-10-16-21)27-19-13-5-3-1-2-4-6-14-20-28-24(26)22-17-11-8-12-18-22/h7-12,15-18H,1-6,13-14,19-20H2

InChI Key

JRQMQZLDGAFURO-UHFFFAOYSA-N

Smiles

O=C(OCCCCCCCCCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1

InChI

InChI=1S/C24H30O4/c25-23(21-15-9-7-10-16-21)27-19-13-5-3-1-2-4-6-14-20-28-24(26)22-17-11-8-12-18-22/h7-12,15-18H,1-6,13-14,19-20H2

Property Name	Value
Molecular Formula	C24H30O4
Molecular Weight	382.21
AlogP	5.82
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	13.0
Polar Surface Area	52.6
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C24H30O4

Molecular Weight

382.21

AlogP

5.82

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

13.0

Polar Surface Area

52.6

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	94160-13-1
NORMAN SUSDAT
FDA SRS	J9WH9H0UWL
PubChem	44147903

Resources

Reference

CAS NUMBER

94160-13-1

NORMAN SUSDAT

FDA SRS

J9WH9H0UWL

PubChem

44147903

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

DECAMETHYLENE DIBENZOATE

Structure

Physicochemical Descriptors

Cross References