EcoDrugPlus


Keyword(s):	Plastic additives ; Indoor Environment Substances ; Food Contact Chemicals ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	43Z7T3VN0R
EPA CompTox	DTXSID0040703

Keyword(s):

Plastic additives ; Indoor Environment Substances ; Food Contact Chemicals ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

43Z7T3VN0R

EPA CompTox

DTXSID0040703


InChI Key	KDVYCTOWXSLNNI-UHFFFAOYSA-N
Smiles	CC(C)(C)c1ccc(cc1)C(O)=O
InChI	InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)

InChI Key

KDVYCTOWXSLNNI-UHFFFAOYSA-N

Smiles

CC(C)(C)c1ccc(cc1)C(O)=O

InChI

InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)

Property Name	Value
Molecular Formula	C11H14O2
Molecular Weight	178.1
AlogP	2.68
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H14O2

Molecular Weight

178.1

AlogP

2.68

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	98-73-7
NORMAN SUSDAT
FDA SRS	43Z7T3VN0R
PubChem	7403
ChemSpider	7125.0

Resources

Reference

CAS NUMBER

98-73-7

NORMAN SUSDAT

FDA SRS

43Z7T3VN0R

PubChem

7403

ChemSpider

7125.0

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

4-TERT-BUTYLBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References