EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	977L5S4DJ5
EPA CompTox	DTXSID3058907

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

977L5S4DJ5

EPA CompTox

DTXSID3058907


InChI Key	CAKVXHUYTFYBPK-UHFFFAOYSA-N
Smiles	OCCOC(=O)c1c(cccc1)C(=O)OCCO
InChI	InChI=1S/C12H14O6/c13-5-7-17-11(15)9-3-1-2-4-10(9)12(16)18-8-6-14/h1-4,13-14H,5-8H2

InChI Key

CAKVXHUYTFYBPK-UHFFFAOYSA-N

Smiles

OCCOC(=O)c1c(cccc1)C(=O)OCCO

InChI

InChI=1S/C12H14O6/c13-5-7-17-11(15)9-3-1-2-4-10(9)12(16)18-8-6-14/h1-4,13-14H,5-8H2

Property Name	Value
Molecular Formula	C12H14O6
Molecular Weight	254.08
AlogP	-0.02
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	93.06
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H14O6

Molecular Weight

254.08

AlogP

-0.02

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

93.06

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	84-73-1
NORMAN SUSDAT
FDA SRS	977L5S4DJ5
PubChem	66539
ChemSpider	59910.0

Resources

Reference

CAS NUMBER

84-73-1

NORMAN SUSDAT

FDA SRS

977L5S4DJ5

PubChem

66539

ChemSpider

59910.0

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

BIS(2-HYDROXYETHYL) PHTHALATE

Structure

Physicochemical Descriptors

Cross References