EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	129JXY47DE
EPA CompTox	DTXSID50965913

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

129JXY47DE

EPA CompTox

DTXSID50965913


InChI Key	LBPLLQWWWCNJBE-UHFFFAOYSA-N
Smiles	O=C(OC(C)CO)C=1C=CC=CC1
InChI	InChI=1/C10H12O3/c1-8(7-11)13-10(12)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3

InChI Key

LBPLLQWWWCNJBE-UHFFFAOYSA-N

Smiles

O=C(OC(C)CO)C=1C=CC=CC1

InChI

InChI=1/C10H12O3/c1-8(7-11)13-10(12)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3

Property Name	Value
Molecular Formula	C10H12O3
Molecular Weight	180.08
AlogP	1.22
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H12O3

Molecular Weight

180.08

AlogP

1.22

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	51591-52-7
NORMAN SUSDAT
FDA SRS	129JXY47DE
PubChem	103497

Resources

Reference

CAS NUMBER

51591-52-7

NORMAN SUSDAT

FDA SRS

129JXY47DE

PubChem

103497

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

1-HYDROXYPROP-2-YL BENZOATE

Structure

Physicochemical Descriptors

Cross References