EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8A47JLA8P4

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8A47JLA8P4


InChI Key	VBBXZFLAYWAXSK-HYJCDKNOSA-N
Smiles	CC1CCC(C=C(C)C(=O)O)C2=C(C)CC(OC(=O)C)C12
InChI	InChI=1S/C17H24O4/c1-9-5-6-13(7-11(3)17(19)20)15-10(2)8-14(16(9)15)21-12(4)18/h7,9,13-14,16H,5-6,8H2,1-4H3,(H,19,20)/b11-7+/t9-,13-,14+,16-/m1/s1

InChI Key

VBBXZFLAYWAXSK-HYJCDKNOSA-N

Smiles

CC1CCC(C=C(C)C(=O)O)C2=C(C)CC(OC(=O)C)C12

InChI

InChI=1S/C17H24O4/c1-9-5-6-13(7-11(3)17(19)20)15-10(2)8-14(16(9)15)21-12(4)18/h7,9,13-14,16H,5-6,8H2,1-4H3,(H,19,20)/b11-7+/t9-,13-,14+,16-/m1/s1

Property Name	Value
Molecular Formula	C17H24O4
Molecular Weight	292.17
AlogP	3.33
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	63.6
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H24O4

Molecular Weight

292.17

AlogP

3.33

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

63.6

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	84638-55-1
NORMAN SUSDAT
FDA SRS	8A47JLA8P4
PubChem	6537490
ChemSpider	4943984.0

Resources

Reference

CAS NUMBER

84638-55-1

NORMAN SUSDAT

FDA SRS

8A47JLA8P4

PubChem

6537490

ChemSpider

4943984.0

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

ACETOXYVALERENIC ACID

Structure

Physicochemical Descriptors

Cross References