EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RP523OY2HV
EPA CompTox	DTXSID00865075

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RP523OY2HV

EPA CompTox

DTXSID00865075


InChI Key	FANBESOFXBDQSH-UHFFFAOYSA-N
Smiles	CCC(CCCC(O)=O)C(O)=O
InChI	InChI=1S/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)

InChI Key

FANBESOFXBDQSH-UHFFFAOYSA-N

Smiles

CCC(CCCC(O)=O)C(O)=O

InChI

InChI=1S/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)

Property Name	Value
Molecular Formula	C8H14O4
Molecular Weight	174.09
AlogP	1.35
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	74.6
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H14O4

Molecular Weight

174.09

AlogP

1.35

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

74.6

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	22935-13-3
NORMAN SUSDAT
FDA SRS	RP523OY2HV

Resources

Reference

CAS NUMBER

22935-13-3

NORMAN SUSDAT

FDA SRS

RP523OY2HV

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-ETHYLADIPIC ACID

Structure

Physicochemical Descriptors

Cross References