EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	133DU2F2VS
EPA CompTox	DTXSID6022395

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

133DU2F2VS

EPA CompTox

DTXSID6022395


InChI Key	APJDQUGPCJRQRJ-UHFFFAOYSA-N
Smiles	CC1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1
InChI	InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3

InChI Key

APJDQUGPCJRQRJ-UHFFFAOYSA-N

Smiles

CC1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1

InChI

InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3

Property Name	Value
Molecular Formula	C18H24O5
Molecular Weight	320.16
AlogP	3.5
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Polar Surface Area	83.83
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H24O5

Molecular Weight

320.16

AlogP

3.5

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Polar Surface Area

83.83

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	5975-78-0
NORMAN SUSDAT
FDA SRS	133DU2F2VS
PubChem	4371409
ChemSpider	3573857.0

Resources

Reference

CAS NUMBER

5975-78-0

NORMAN SUSDAT

FDA SRS

133DU2F2VS

PubChem

4371409

ChemSpider

3573857.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

ZEARALANONE

Structure

Physicochemical Descriptors

Cross References