EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VF567YY01P
EPA CompTox	DTXSID7066720

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VF567YY01P

EPA CompTox

DTXSID7066720


InChI Key	CPEPWESLFZVUEP-UHFFFAOYSA-N
Smiles	CCCCCCc1ccc(cc1)C(=O)O
InChI	InChI=1S/C13H18O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3,(H,14,15)

InChI Key

CPEPWESLFZVUEP-UHFFFAOYSA-N

Smiles

CCCCCCc1ccc(cc1)C(=O)O

InChI

InChI=1S/C13H18O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3,(H,14,15)

Property Name	Value
Molecular Formula	C13H18O2
Molecular Weight	206.13
AlogP	3.51
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	37.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H18O2

Molecular Weight

206.13

AlogP

3.51

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

37.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	21643-38-9
NORMAN SUSDAT
FDA SRS	VF567YY01P
PubChem	30725
ChemSpider	28510.0

Resources

Reference

CAS NUMBER

21643-38-9

NORMAN SUSDAT

FDA SRS

VF567YY01P

PubChem

30725

ChemSpider

28510.0

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

BENZOIC ACID, 4-HEXYL-

Structure

Physicochemical Descriptors

Cross References