EcoDrugPlus


Synonyms	FEMA NO. 3737 NSC-3993 V-0018 V0018 Vanillic alcohol Vanillyl alcohol
Status
Molecule Category	Free-form
UNII	X7EA1JUA6M
EPA CompTox	DTXSID20198074

Synonyms

FEMA NO. 3737

NSC-3993

V-0018

V0018

Vanillic alcohol

Vanillyl alcohol

Status

Molecule Category

Free-form

UNII

X7EA1JUA6M

EPA CompTox

DTXSID20198074


InChI Key	ZENOXNGFMSCLLL-UHFFFAOYSA-N
Smiles	COc1cc(CO)ccc1O
InChI	InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3

InChI Key

ZENOXNGFMSCLLL-UHFFFAOYSA-N

Smiles

COc1cc(CO)ccc1O

InChI

InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3

Property Name	Value
Molecular Formula	C8H10O3
Molecular Weight	154.16
AlogP	0.89
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	49.69
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H10O3

Molecular Weight

154.16

AlogP

0.89

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

49.69

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

11.0

Resources	Reference
ChEBI	18353
ChEMBL	CHEMBL4297450
DrugBank	DB12087
FDA SRS	X7EA1JUA6M
Human Metabolome Database	HMDB0032012
KEGG	C06317
SureChEMBL	SCHEMBL62348
ZINC	ZINC000000164388

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

Human Metabolome Database

KEGG

SureChEMBL

ZINC

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

VANILLYL ALCOHOL

Structure

Physicochemical Descriptors

Cross References