EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q6ND4F7E44
EPA CompTox	DTXSID10176624

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q6ND4F7E44

EPA CompTox

DTXSID10176624


InChI Key	BVVDINJVWBJRHY-UHFFFAOYSA-N
Smiles	Cc1cc(OC(=O)c2ccccc2)c2ccccc2c1OC(=O)c1ccccc1
InChI	InChI=1S/C25H18O4/c1-17-16-22(28-24(26)18-10-4-2-5-11-18)20-14-8-9-15-21(20)23(17)29-25(27)19-12-6-3-7-13-19/h2-16H,1H3

InChI Key

BVVDINJVWBJRHY-UHFFFAOYSA-N

Smiles

Cc1cc(OC(=O)c2ccccc2)c2ccccc2c1OC(=O)c1ccccc1

InChI

InChI=1S/C25H18O4/c1-17-16-22(28-24(26)18-10-4-2-5-11-18)20-14-8-9-15-21(20)23(17)29-25(27)19-12-6-3-7-13-19/h2-16H,1H3

Property Name	Value
Molecular Formula	C25H18O4
Molecular Weight	382.12
AlogP	5.59
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	52.6
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C25H18O4

Molecular Weight

382.12

AlogP

5.59

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

52.6

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	2211-31-6
NORMAN SUSDAT
FDA SRS	Q6ND4F7E44
PubChem	75166
ChemSpider	67714.0

Resources

Reference

CAS NUMBER

2211-31-6

NORMAN SUSDAT

FDA SRS

Q6ND4F7E44

PubChem

75166

ChemSpider

67714.0

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

2-METHYLNAPHTHALENE-1,4-DIYL DIBENZOATE

Structure

Physicochemical Descriptors

Cross References