EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	27NM8BNV1K
EPA CompTox	DTXSID9043938

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

27NM8BNV1K

EPA CompTox

DTXSID9043938


InChI Key	XIKIUQUXDNHBFR-UHFFFAOYSA-N
Smiles	OC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1
InChI	InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)

InChI Key

XIKIUQUXDNHBFR-UHFFFAOYSA-N

Smiles

OC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)

Property Name	Value
Molecular Formula	C15H12O4
Molecular Weight	256.07
AlogP	2.74
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	63.6
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H12O4

Molecular Weight

256.07

AlogP

2.74

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

63.6

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	2528-16-7
NORMAN SUSDAT
FDA SRS	27NM8BNV1K
PubChem	31736
ChemSpider	29430.0

Resources

Reference

CAS NUMBER

2528-16-7

NORMAN SUSDAT

FDA SRS

27NM8BNV1K

PubChem

31736

ChemSpider

29430.0

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

MONOBENZYL PHTHALATE

Structure

Physicochemical Descriptors

Cross References