EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HA86UR6MBT
EPA CompTox	DTXSID4075295

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HA86UR6MBT

EPA CompTox

DTXSID4075295


InChI Key	IAWYWVVBKGWUEP-UHFFFAOYSA-N
Smiles	O=C(OCc1ccccc1)OOC(=O)OCc1ccccc1
InChI	InChI=1S/C16H14O6/c17-15(19-11-13-7-3-1-4-8-13)21-22-16(18)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChI Key

IAWYWVVBKGWUEP-UHFFFAOYSA-N

Smiles

O=C(OCc1ccccc1)OOC(=O)OCc1ccccc1

InChI

InChI=1S/C16H14O6/c17-15(19-11-13-7-3-1-4-8-13)21-22-16(18)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2

Property Name	Value
Molecular Formula	C16H14O6
Molecular Weight	302.08
AlogP	3.61
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	71.06
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H14O6

Molecular Weight

302.08

AlogP

3.61

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

71.06

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	2144-45-8
NORMAN SUSDAT
FDA SRS	HA86UR6MBT
PubChem	357763
ChemSpider	21159595.0

Resources

Reference

CAS NUMBER

2144-45-8

NORMAN SUSDAT

FDA SRS

HA86UR6MBT

PubChem

357763

ChemSpider

21159595.0

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

PEROXYDICARBONIC ACID, BIS(PHENYLMETHYL) ESTER

Structure

Physicochemical Descriptors

Cross References