EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P379ZHZ4LC
EPA CompTox	DTXSID70205585

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P379ZHZ4LC

EPA CompTox

DTXSID70205585


InChI Key	MCTYNCQPNKIMCL-UHFFFAOYSA-N
Smiles	OC(=O)c1ccc2CCc3ccc(C(=O)O)c1c23
InChI	InChI=1S/C14H10O4/c15-13(16)9-5-3-7-1-2-8-4-6-10(14(17)18)12(9)11(7)8/h3-6H,1-2H2,(H,15,16)(H,17,18)

InChI Key

MCTYNCQPNKIMCL-UHFFFAOYSA-N

Smiles

OC(=O)c1ccc2CCc3ccc(C(=O)O)c1c23

InChI

InChI=1S/C14H10O4/c15-13(16)9-5-3-7-1-2-8-4-6-10(14(17)18)12(9)11(7)8/h3-6H,1-2H2,(H,15,16)(H,17,18)

Property Name	Value
Molecular Formula	C14H10O4
Molecular Weight	242.06
AlogP	2.33
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	74.6
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H10O4

Molecular Weight

242.06

AlogP

2.33

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

74.6

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	5698-99-7
NORMAN SUSDAT
FDA SRS	P379ZHZ4LC
PubChem	97270
ChemSpider	87796.0

Resources

Reference

CAS NUMBER

5698-99-7

NORMAN SUSDAT

FDA SRS

P379ZHZ4LC

PubChem

97270

ChemSpider

87796.0

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

ACENAPHTHENE-5,6-DICARBOXIC ACID

Structure

Physicochemical Descriptors

Cross References