EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7069522

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7069522


InChI Key	TYLLMRSWXAGLFH-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCOC(=O)c1c(cccc1)C(=O)OCCCCCCCC(C)C
InChI	InChI=1S/C31H52O4/c1-4-5-6-7-8-9-10-11-12-15-20-25-34-30(32)28-23-18-19-24-29(28)31(33)35-26-21-16-13-14-17-22-27(2)3/h18-19,23-24,27H,4-17,20-22,25-26H2,1-3H3

InChI Key

TYLLMRSWXAGLFH-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCOC(=O)c1c(cccc1)C(=O)OCCCCCCCC(C)C

InChI

InChI=1S/C31H52O4/c1-4-5-6-7-8-9-10-11-12-15-20-25-34-30(32)28-23-18-19-24-29(28)31(33)35-26-21-16-13-14-17-22-27(2)3/h18-19,23-24,27H,4-17,20-22,25-26H2,1-3H3

Property Name	Value
Molecular Formula	C31H52O4
Molecular Weight	488.39
AlogP	9.31
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	22.0
Polar Surface Area	52.6
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C31H52O4

Molecular Weight

488.39

AlogP

9.31

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

22.0

Polar Surface Area

52.6

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	61886-60-0
NORMAN SUSDAT
PubChem	112770
ChemSpider	101075.0

Resources

Reference

CAS NUMBER

61886-60-0

NORMAN SUSDAT

PubChem

112770

ChemSpider

101075.0

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

ISODECYL TRIDECYL PHTHALATE

Structure

Physicochemical Descriptors

Cross References