EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U57DD99W6G
EPA CompTox	DTXSID60168610

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U57DD99W6G

EPA CompTox

DTXSID60168610


InChI Key	YYEAGXUACASJES-UHFFFAOYSA-N
Smiles	CC(C)c1cc(C(C)C)c(O)c(c1)C(=O)Oc1ccccc1
InChI	InChI=1S/C19H22O3/c1-12(2)14-10-16(13(3)4)18(20)17(11-14)19(21)22-15-8-6-5-7-9-15/h5-13,20H,1-4H3

InChI Key

YYEAGXUACASJES-UHFFFAOYSA-N

Smiles

CC(C)c1cc(C(C)C)c(O)c(c1)C(=O)Oc1ccccc1

InChI

InChI=1S/C19H22O3/c1-12(2)14-10-16(13(3)4)18(20)17(11-14)19(21)22-15-8-6-5-7-9-15/h5-13,20H,1-4H3

Property Name	Value
Molecular Formula	C19H22O3
Molecular Weight	298.16
AlogP	4.86
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	46.53
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H22O3

Molecular Weight

298.16

AlogP

4.86

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

46.53

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	16881-60-0
NORMAN SUSDAT
FDA SRS	U57DD99W6G
PubChem	85622
ChemSpider	77222.0

Resources

Reference

CAS NUMBER

16881-60-0

NORMAN SUSDAT

FDA SRS

U57DD99W6G

PubChem

85622

ChemSpider

77222.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PHENYL 3,5-DIISOPROPYLSALICYLATE

Structure

Physicochemical Descriptors

Cross References