EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0W584PFJ77
EPA CompTox	DTXSID0040123

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0W584PFJ77

EPA CompTox

DTXSID0040123


InChI Key	CUCUKLJLRRAKFN-UHFFFAOYSA-N
Smiles	CC(=O)C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)C2(C)C1=O
InChI	InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3

InChI Key

CUCUKLJLRRAKFN-UHFFFAOYSA-N

Smiles

CC(=O)C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)C2(C)C1=O

InChI

InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3

Property Name	Value
Molecular Formula	C18H16O7
Molecular Weight	344.09
AlogP	1.5
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	117.97
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H16O7

Molecular Weight

344.09

AlogP

1.5

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

117.97

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	125-46-2
NORMAN SUSDAT
FDA SRS	0W584PFJ77
PubChem	5646
ChemSpider	5444.0

Resources

Reference

CAS NUMBER

125-46-2

NORMAN SUSDAT

FDA SRS

0W584PFJ77

PubChem

5646

ChemSpider

5444.0

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

USNIC ACID

Structure

Physicochemical Descriptors

Cross References