EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3C9ZE23KC2
EPA CompTox	DTXSID30175194

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3C9ZE23KC2

EPA CompTox

DTXSID30175194


InChI Key	MIPAMDMBINCYQD-UHFFFAOYSA-N
Smiles	OCCCCOC(=O)CCCCC(=O)OCCCCO
InChI	InChI=1S/C14H26O6/c15-9-3-5-11-19-13(17)7-1-2-8-14(18)20-12-6-4-10-16/h15-16H,1-12H2

InChI Key

MIPAMDMBINCYQD-UHFFFAOYSA-N

Smiles

OCCCCOC(=O)CCCCC(=O)OCCCCO

InChI

InChI=1S/C14H26O6/c15-9-3-5-11-19-13(17)7-1-2-8-14(18)20-12-6-4-10-16/h15-16H,1-12H2

Property Name	Value
Molecular Formula	C14H26O6
Molecular Weight	290.17
AlogP	1.18
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	93.06
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H26O6

Molecular Weight

290.17

AlogP

1.18

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

93.06

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	20985-13-1
NORMAN SUSDAT
FDA SRS	3C9ZE23KC2
PubChem	88748
ChemSpider	80081.0

Resources

Reference

CAS NUMBER

20985-13-1

NORMAN SUSDAT

FDA SRS

3C9ZE23KC2

PubChem

88748

ChemSpider

80081.0

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(4-HYDROXYBUTYL) ADIPATE

Structure

Physicochemical Descriptors

Cross References