EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4WS5K5RN33
EPA CompTox	DTXSID601274676

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4WS5K5RN33

EPA CompTox

DTXSID601274676


InChI Key	MCZMHZXLVYUIFV-UBNNFMAXSA-N
Smiles	O=C(O)C=CCC(O)CC=CCC
InChI	InChI=1/C10H16O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h3-5,8-9,11H,2,6-7H2,1H3,(H,12,13)

InChI Key

MCZMHZXLVYUIFV-UBNNFMAXSA-N

Smiles

O=C(O)C=CCC(O)CC=CCC

InChI

InChI=1/C10H16O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h3-5,8-9,11H,2,6-7H2,1H3,(H,12,13)

Property Name	Value
Molecular Formula	C10H16O3
Molecular Weight	184.11
AlogP	1.73
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	57.53
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H16O3

Molecular Weight

184.11

AlogP

1.73

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

57.53

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	94088-23-0
NORMAN SUSDAT
FDA SRS	4WS5K5RN33
PubChem	20836309

Resources

Reference

CAS NUMBER

94088-23-0

NORMAN SUSDAT

FDA SRS

4WS5K5RN33

PubChem

20836309

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

(2Z,7Z)-5-HYDROXYDECA-2,7-DIENOIC ACID

Structure

Physicochemical Descriptors

Cross References