EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YCD2WX9B79
EPA CompTox	DTXSID90195095

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YCD2WX9B79

EPA CompTox

DTXSID90195095


InChI Key	ZFTRKIIOOVMXCS-UHFFFAOYSA-N
Smiles	CCC(C(=O)O)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C16H16O2/c1-2-16(15(17)18,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,17,18)

InChI Key

ZFTRKIIOOVMXCS-UHFFFAOYSA-N

Smiles

CCC(C(=O)O)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C16H16O2/c1-2-16(15(17)18,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,17,18)

Property Name	Value
Molecular Formula	C16H16O2
Molecular Weight	240.12
AlogP	3.47
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	37.3
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H16O2

Molecular Weight

240.12

AlogP

3.47

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

37.3

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	4226-57-7
NORMAN SUSDAT
FDA SRS	YCD2WX9B79
PubChem	77902
ChemSpider	70293.0

Resources

Reference

CAS NUMBER

4226-57-7

NORMAN SUSDAT

FDA SRS

YCD2WX9B79

PubChem

77902

ChemSpider

70293.0

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

2,2-DIPHENYLBUTYRIC ACID

Structure

Physicochemical Descriptors

Cross References