EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZI46LWZ45G
EPA CompTox	DTXSID4040002

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZI46LWZ45G

EPA CompTox

DTXSID4040002


InChI Key	YZBOVSFWWNVKRJ-UHFFFAOYSA-N
Smiles	CCCCOC(=O)c1ccccc1C(O)=O
InChI	InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)

InChI Key

YZBOVSFWWNVKRJ-UHFFFAOYSA-N

Smiles

CCCCOC(=O)c1ccccc1C(O)=O

InChI

InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)

Property Name	Value
Molecular Formula	C12H14O4
Molecular Weight	222.09
AlogP	2.34
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	63.6
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H14O4

Molecular Weight

222.09

AlogP

2.34

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

63.6

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	131-70-4
NORMAN SUSDAT
FDA SRS	ZI46LWZ45G
PubChem	8575
ChemSpider	8257.0

Resources

Reference

CAS NUMBER

131-70-4

NORMAN SUSDAT

FDA SRS

ZI46LWZ45G

PubChem

8575

ChemSpider

8257.0

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

MONOBUTYL PHTHALATE

Structure

Physicochemical Descriptors

Cross References