EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MZ5Y4FJG9F
EPA CompTox	DTXSID60240607

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MZ5Y4FJG9F

EPA CompTox

DTXSID60240607


InChI Key	YXCHMHANQUUDOV-UHFFFAOYSA-N
Smiles	OCCOC(=O)CCCCC(=O)O
InChI	InChI=1S/C8H14O5/c9-5-6-13-8(12)4-2-1-3-7(10)11/h9H,1-6H2,(H,10,11)

InChI Key

YXCHMHANQUUDOV-UHFFFAOYSA-N

Smiles

OCCOC(=O)CCCCC(=O)O

InChI

InChI=1S/C8H14O5/c9-5-6-13-8(12)4-2-1-3-7(10)11/h9H,1-6H2,(H,10,11)

Property Name	Value
Molecular Formula	C8H14O5
Molecular Weight	190.08
AlogP	0.17
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	83.83
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H14O5

Molecular Weight

190.08

AlogP

0.17

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

83.83

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	94109-19-0
NORMAN SUSDAT
FDA SRS	MZ5Y4FJG9F
PubChem	4066086
ChemSpider	3281392.0

Resources

Reference

CAS NUMBER

94109-19-0

NORMAN SUSDAT

FDA SRS

MZ5Y4FJG9F

PubChem

4066086

ChemSpider

3281392.0

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

(2-HYDROXYETHYL) HYDROGEN ADIPATE

Structure

Physicochemical Descriptors

Cross References