EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2S38I4XUYG
EPA CompTox	DTXSID50992269

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2S38I4XUYG

EPA CompTox

DTXSID50992269


InChI Key	CEGJMSLTYGORDN-UHFFFAOYSA-N
Smiles	O=C(OCC(O)C)C=1C=CC=CC1O
InChI	InChI=1/C10H12O4/c1-7(11)6-14-10(13)8-4-2-3-5-9(8)12/h2-5,7,11-12H,6H2,1H3

InChI Key

CEGJMSLTYGORDN-UHFFFAOYSA-N

Smiles

O=C(OCC(O)C)C=1C=CC=CC1O

InChI

InChI=1/C10H12O4/c1-7(11)6-14-10(13)8-4-2-3-5-9(8)12/h2-5,7,11-12H,6H2,1H3

Property Name	Value
Molecular Formula	C10H12O4
Molecular Weight	196.07
AlogP	0.93
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	66.76
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H12O4

Molecular Weight

196.07

AlogP

0.93

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

66.76

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	71672-82-7
NORMAN SUSDAT
FDA SRS	2S38I4XUYG
PubChem	3018229

Resources

Reference

CAS NUMBER

71672-82-7

NORMAN SUSDAT

FDA SRS

2S38I4XUYG

PubChem

3018229

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

2-HYDROXYPROPYL SALICYLATE

Structure

Physicochemical Descriptors

Cross References