EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JM28GF4HC7
EPA CompTox	DTXSID20174035

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JM28GF4HC7

EPA CompTox

DTXSID20174035


InChI Key	YCPGFFUNLDSSRX-UHFFFAOYSA-N
Smiles	O=C(OCCCc1ccccc1)c1c(cccc1)C(=O)OCCCc1ccccc1
InChI	InChI=1S/C26H26O4/c27-25(29-19-9-15-21-11-3-1-4-12-21)23-17-7-8-18-24(23)26(28)30-20-10-16-22-13-5-2-6-14-22/h1-8,11-14,17-18H,9-10,15-16,19-20H2

InChI Key

YCPGFFUNLDSSRX-UHFFFAOYSA-N

Smiles

O=C(OCCCc1ccccc1)c1c(cccc1)C(=O)OCCCc1ccccc1

InChI

InChI=1S/C26H26O4/c27-25(29-19-9-15-21-11-3-1-4-12-21)23-17-7-8-18-24(23)26(28)30-20-10-16-22-13-5-2-6-14-22/h1-8,11-14,17-18H,9-10,15-16,19-20H2

Property Name	Value
Molecular Formula	C26H26O4
Molecular Weight	402.18
AlogP	5.27
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	52.6
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H26O4

Molecular Weight

402.18

AlogP

5.27

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

52.6

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	20198-64-5
NORMAN SUSDAT
FDA SRS	JM28GF4HC7
PubChem	88403
ChemSpider	79757.0

Resources

Reference

CAS NUMBER

20198-64-5

NORMAN SUSDAT

FDA SRS

JM28GF4HC7

PubChem

88403

ChemSpider

79757.0

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

BIS(3-PHENYLPROPYL) PHTHALATE

Structure

Physicochemical Descriptors

Cross References