EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A2BH18685W
EPA CompTox	DTXSID00877991

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A2BH18685W

EPA CompTox

DTXSID00877991


InChI Key	JBFUOGRCSLVENL-UHFFFAOYSA-N
Smiles	O=C1C(O)=C(C(=O)C=2C=CC=CC12)C3CCCCC3
InChI	InChI=1/C16H16O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h4-5,8-10,19H,1-3,6-7H2

InChI Key

JBFUOGRCSLVENL-UHFFFAOYSA-N

Smiles

O=C1C(O)=C(C(=O)C=2C=CC=CC12)C3CCCCC3

InChI

InChI=1/C16H16O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h4-5,8-10,19H,1-3,6-7H2

Property Name	Value
Molecular Formula	C16H16O3
Molecular Weight	256.11
AlogP	3.46
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	54.37
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H16O3

Molecular Weight

256.11

AlogP

3.46

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

54.37

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	4042-30-2
NORMAN SUSDAT
FDA SRS	A2BH18685W

Resources

Reference

CAS NUMBER

4042-30-2

NORMAN SUSDAT

FDA SRS

A2BH18685W

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

PARVAQUONE

Structure

Physicochemical Descriptors

Cross References