EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30240836

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30240836


InChI Key	YGVINVPNQKMIAI-VAWYXSNFSA-N
Smiles	CC(C)(c1ccc(O)cc1)c1ccc(OC(=O)/C=C/C(=O)O)cc1
InChI	InChI=1S/C19H18O5/c1-19(2,13-3-7-15(20)8-4-13)14-5-9-16(10-6-14)24-18(23)12-11-17(21)22/h3-12,20H,1-2H3,(H,21,22)/b12-11+

InChI Key

YGVINVPNQKMIAI-VAWYXSNFSA-N

Smiles

CC(C)(c1ccc(O)cc1)c1ccc(OC(=O)/C=C/C(=O)O)cc1

InChI

InChI=1S/C19H18O5/c1-19(2,13-3-7-15(20)8-4-13)14-5-9-16(10-6-14)24-18(23)12-11-17(21)22/h3-12,20H,1-2H3,(H,21,22)/b12-11+

Property Name	Value
Molecular Formula	C19H18O5
Molecular Weight	326.12
AlogP	3.26
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	83.83
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H18O5

Molecular Weight

326.12

AlogP

3.26

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

83.83

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	94158-54-0
NORMAN SUSDAT
PubChem	18469720
ChemSpider	10731347.0

Resources

Reference

CAS NUMBER

94158-54-0

NORMAN SUSDAT

PubChem

18469720

ChemSpider

10731347.0

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...

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Last update: Monday, 3 November 2025

(4-(1-(4-HYDROXYPHENYL)-1-METHYLETHYL)PHENYL) HYDROGEN FUMARATE

Structure

Physicochemical Descriptors

Cross References