EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZXI2952JET

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZXI2952JET


InChI Key	FADTVTDPFSZYLJ-UHFFFAOYSA-N
Smiles	CCCCC(=O)OCC(OC(=O)CCCC)c1ccccc1
InChI	InChI=1S/C18H26O4/c1-3-5-12-17(19)21-14-16(15-10-8-7-9-11-15)22-18(20)13-6-4-2/h7-11,16H,3-6,12-14H2,1-2H3

InChI Key

FADTVTDPFSZYLJ-UHFFFAOYSA-N

Smiles

CCCCC(=O)OCC(OC(=O)CCCC)c1ccccc1

InChI

InChI=1S/C18H26O4/c1-3-5-12-17(19)21-14-16(15-10-8-7-9-11-15)22-18(20)13-6-4-2/h7-11,16H,3-6,12-14H2,1-2H3

Property Name	Value
Molecular Formula	C18H26O4
Molecular Weight	306.18
AlogP	4.19
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	52.6
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H26O4

Molecular Weight

306.18

AlogP

4.19

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

52.6

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	13756-20-2
NORMAN SUSDAT
FDA SRS	ZXI2952JET

Resources

Reference

CAS NUMBER

13756-20-2

NORMAN SUSDAT

FDA SRS

ZXI2952JET

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...

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Last update: Monday, 3 November 2025

PHENETHYL VALERATE

Structure

Physicochemical Descriptors

Cross References