EcoDrugPlus


Keyword(s):	Indoor Environment Substances ; Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID4025082

Keyword(s):

Indoor Environment Substances ; Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID4025082


InChI Key	ZVFDTKUVRCTHQE-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C
InChI	InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3

InChI Key

ZVFDTKUVRCTHQE-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C

InChI

InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3

Property Name	Value
Molecular Formula	C28H46O4
Molecular Weight	446.34
AlogP	7.99
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	18.0
Polar Surface Area	52.6
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C28H46O4

Molecular Weight

446.34

AlogP

7.99

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

18.0

Polar Surface Area

52.6

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	26761-40-0
NORMAN SUSDAT
PubChem	33599
ChemSpider	30996.0

Resources

Reference

CAS NUMBER

26761-40-0

NORMAN SUSDAT

PubChem

33599

ChemSpider

30996.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

DIISODECYL PHTHALATE (DIDP)

Structure

Physicochemical Descriptors

Cross References