EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A36J18786W
EPA CompTox	DTXSID1047528

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A36J18786W

EPA CompTox

DTXSID1047528


InChI Key	OOUQSWGHJPCRLI-UHFFFAOYNA-N
Smiles	CCCCC(CC)COC(=O)CCCCC(=O)OCc1ccccc1
InChI	InChI=1S/C21H32O4/c1-3-5-11-18(4-2)16-24-20(22)14-9-10-15-21(23)25-17-19-12-7-6-8-13-19/h6-8,12-13,18H,3-5,9-11,14-17H2,1-2H3/t18-/m1/s1

InChI Key

OOUQSWGHJPCRLI-UHFFFAOYNA-N

Smiles

CCCCC(CC)COC(=O)CCCCC(=O)OCc1ccccc1

InChI

InChI=1S/C21H32O4/c1-3-5-11-18(4-2)16-24-20(22)14-9-10-15-21(23)25-17-19-12-7-6-8-13-19/h6-8,12-13,18H,3-5,9-11,14-17H2,1-2H3/t18-/m1/s1

Property Name	Value
Molecular Formula	C21H32O4
Molecular Weight	348.23
AlogP	5.05
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	13.0
Polar Surface Area	52.6
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H32O4

Molecular Weight

348.23

AlogP

5.05

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

13.0

Polar Surface Area

52.6

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	58394-64-2
NORMAN SUSDAT
FDA SRS	A36J18786W
ChemSpider	84865.0

Resources

Reference

CAS NUMBER

58394-64-2

NORMAN SUSDAT

FDA SRS

A36J18786W

ChemSpider

84865.0

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

BENZYLOCTYL ADIPATE

Structure

Physicochemical Descriptors

Cross References