EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SE3Y941HMO
EPA CompTox	DTXSID9068089

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SE3Y941HMO

EPA CompTox

DTXSID9068089


InChI Key	VSUKEWPHURLYTK-UHFFFAOYSA-N
Smiles	CCCCCCCc1ccc(cc1)C(=O)O
InChI	InChI=1S/C14H20O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3,(H,15,16)

InChI Key

VSUKEWPHURLYTK-UHFFFAOYSA-N

Smiles

CCCCCCCc1ccc(cc1)C(=O)O

InChI

InChI=1S/C14H20O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3,(H,15,16)

Property Name	Value
Molecular Formula	C14H20O2
Molecular Weight	220.15
AlogP	3.9
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	37.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H20O2

Molecular Weight

220.15

AlogP

3.9

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

37.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	38350-87-7
NORMAN SUSDAT
FDA SRS	SE3Y941HMO
PubChem	170036
ChemSpider	148691.0

Resources

Reference

CAS NUMBER

38350-87-7

NORMAN SUSDAT

FDA SRS

SE3Y941HMO

PubChem

170036

ChemSpider

148691.0

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-HEPTYL-

Structure

Physicochemical Descriptors

Cross References