EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	JO77D5424D
EPA CompTox	DTXSID80996432

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

JO77D5424D

EPA CompTox

DTXSID80996432


InChI Key	XHKLYUHRVRGLII-UHFFFAOYSA-N
Smiles	CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC
InChI	InChI=1S/C23H36O4/c1-3-5-7-8-9-10-11-15-19-27-23(25)21-17-13-12-16-20(21)22(24)26-18-14-6-4-2/h12-13,16-17H,3-11,14-15,18-19H2,1-2H3

InChI Key

XHKLYUHRVRGLII-UHFFFAOYSA-N

Smiles

CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC

InChI

InChI=1S/C23H36O4/c1-3-5-7-8-9-10-11-15-19-27-23(25)21-17-13-12-16-20(21)22(24)26-18-14-6-4-2/h12-13,16-17H,3-11,14-15,18-19H2,1-2H3

Property Name	Value
Molecular Formula	C23H36O4
Molecular Weight	376.26
AlogP	6.33
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	15.0
Polar Surface Area	52.6
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H36O4

Molecular Weight

376.26

AlogP

6.33

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

15.0

Polar Surface Area

52.6

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	7493-81-4
NORMAN SUSDAT
FDA SRS	JO77D5424D
PubChem	6423868

Resources

Reference

CAS NUMBER

7493-81-4

NORMAN SUSDAT

FDA SRS

JO77D5424D

PubChem

6423868

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

AMYL DECYL PHTHALATE

Structure

Physicochemical Descriptors

Cross References